LigandBoxID:D01246

NAME:Benzylhydrochlorothiazide;Behyd
SMILES: [Cl]c2cc3nc(ns(c3cc2S(=O)(=O)N)(=O)=O)Cc1ccccc1

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D01246

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C14H14N3O4S2Cl 387.866 0 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 -1.3160 -10.0100
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.435942984E+01 0.390613079E+00 - 1.6145

Links to the same SMILES compounds

LIGANDBOX C12675
CHEMBL CHEMBL1515826 CHEMBL1562084
ZINC ZINC00607731 ZINC02015922
PUBCHEM 23276500 2348 25273620 3246586 45038279

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