@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-00598673-01 SOURCE = Namiki2204 SOURCE_ID = NS-005951121-0000 MOLECULAR_FORMULA = C20H13N2OS2Cl MOLECULAR_WEIGHT = 396.920 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 2 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 41.9900 HOMO = -8.3834 LUMO = -1.2022 mLOGS = -5.111 mLOGD = 3.494 mLOGPA = -5.557@<TRIPOS>MOLECULEHTS2204-00598673-01 39 42 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 C1 -1.8730 0.9670 0.0550 C.ar 1 LGD 0.4460 2 C2 -0.6270 0.4160 0.2900 C.ar 1 LGD -0.1190 3 C3 -2.0680 2.4330 -0.0550 C.ar 1 LGD -0.1313 4 N1 -2.9330 0.1080 0.0510 N.ar 1 LGD -0.7087 5 C4 0.6620 1.0150 -0.1200 C.ar 1 LGD 0.0002 6 S1 -0.8390 -1.2760 0.7200 S.3 1 LGD -0.1290 7 C5 -3.2190 2.9290 -0.7060 C.ar 1 LGD -0.0992 8 C6 -1.1940 3.3660 0.5540 C.ar 1 LGD -0.0992 9 C7 -2.5680 -1.1260 0.3330 C.ar 1 LGD 0.5796 10 C8 0.7730 1.9730 -1.1550 C.ar 1 LGD -0.1176 11 C9 1.8470 0.5300 0.4700 C.ar 1 LGD -0.1176 12 C10 -3.4520 4.3100 -0.8110 C.ar 1 LGD -0.1417 13 C11 -1.4260 4.7470 0.4470 C.ar 1 LGD -0.1417 14 N2 -3.5010 -2.1550 0.2720 N.am 1 LGD -0.5366 15 C12 2.0270 2.4770 -1.5360 C.ar 1 LGD -0.1299 16 C13 3.1010 1.0340 0.0900 C.ar 1 LGD -0.1299 17 C14 -2.5500 5.2210 -0.2440 C.ar 1 LGD -0.1205 18 C15 -3.2690 -3.5010 0.5460 C.2 1 LGD 0.7144 19 C16 3.1920 2.0140 -0.9080 C.ar 1 LGD -0.1276 20 C17 -4.3320 -4.4730 0.2130 C.ar 1 LGD -0.1260 21 O1 -2.2200 -3.8610 1.0510 O.2 1 LGD -0.5644 22 S2 -4.1760 -6.2090 0.5000 S.3 1 LGD 0.0216 23 C18 -5.5450 -4.1650 -0.3660 C.ar 1 LGD -0.1033 24 C19 -5.7690 -6.4700 -0.1890 C.ar 1 LGD 0.0572 25 C20 -6.3650 -5.3070 -0.5960 C.ar 1 LGD -0.1548 26 Cl1 -6.5030 -8.0340 -0.3400 Cl 1 LGD -0.0458 27 H1 -3.9320 2.2440 -1.1570 H 1 LGD 0.1435 28 H2 -0.3410 3.0320 1.1350 H 1 LGD 0.1435 29 H3 -0.1030 2.3110 -1.6980 H 1 LGD 0.1385 30 H4 1.8000 -0.2290 1.2460 H 1 LGD 0.1385 31 H5 -4.3320 4.6740 -1.3320 H 1 LGD 0.1328 32 H6 -0.7390 5.4490 0.9090 H 1 LGD 0.1328 33 H7 -4.4240 -1.9040 -0.0470 H 1 LGD 0.3388 34 H8 2.0960 3.2160 -2.3290 H 1 LGD 0.1339 35 H9 4.0030 0.6620 0.5680 H 1 LGD 0.1339 36 H10 -2.7290 6.2890 -0.3250 H 1 LGD 0.1302 37 H11 4.1620 2.4020 -1.2050 H 1 LGD 0.1315 38 H12 -5.8560 -3.1620 -0.6340 H 1 LGD 0.1565 39 H13 -7.3490 -5.2540 -1.0490 H 1 LGD 0.1704@<TRIPOS>BOND1 1 2 2 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 ar 7 3 8 ar 8 4 9 2 9 5 10 ar 10 5 11 ar 11 7 12 ar 12 8 13 ar 13 9 14 1 14 10 15 ar 15 11 16 ar 16 12 17 ar 17 14 18 am 18 15 19 ar 19 18 20 1 20 18 21 2 21 20 22 1 22 20 23 2 23 22 24 1 24 23 25 1 25 24 26 1 26 6 9 1 27 13 17 ar 28 16 19 ar 29 24 25 2 30 7 27 1 31 8 28 1 32 10 29 1 33 11 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 17 36 1 40 19 37 1 41 23 38 1 42 25 39 1