LigandBoxID:KSH2016-02214580-01

SMILES: COc3ccc4nc(N5C(C(C(C5c2cccc(c2)F)=C(c1occc1)O)=O)=O)sc4c3

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Kishida2016
KS122-2419388

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H15N2O5FS 450.445 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 1 -1.2114 -8.8415
LOGS LOGP    
-6.6982 2.4273    

Links to the same SMILES compounds

LIGANDBOX HTS1610-02247255 HTS1610-02247256
ZINC ZINC08973448

Links to the another version LigandBox compounds (same SMILES)

201710 HTS1710-01512700

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