LigandBoxID:HTS2204-02891912-01

SMILES: O=C(C(Sc2ncccc2[Cl])C)NCc1sccc1

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Namiki2204
NS-015271329-0000

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C13H13N2OS2Cl 312.843 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 1 -0.6398 -8.8786
mLOGS mLOGD mLOGPA  
-3.974 2.392 -5.051  

Links to the same SMILES compounds

PUBCHEM 17436940 40798658 40798659

[Back to top page]