LigandBoxID:HTS1610-04074784-01

SMILES: C#CCN2C(Sc4cc(C(OC)=O)ccc42)=NC(C3CCCN3S(c1sccc1)(=O)=O)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

Namiki1610
NS-015139604-0000

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H19N3O5S3 489.594 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 1 -1.2290 -8.8715
LOGS LOGP    
-7.2528 2.7780    

Links to the same SMILES compounds

LIGANDBOX HTS1610-04074783
ZINC ZINC10187072 ZINC10187073
PUBCHEM 18581528 41397971 41397972

Links to the another version LigandBox compounds (same SMILES)

201710 HTS1710-02793472

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