LigandBoxID:D08619

NAME:Torasemide sodium;Torem
SMILES: CC(NC(NS(c2cnccc2Nc1cccc(c1)C)(=O)=O)=O)C

2D 3D


SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D08619

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C16H20N4O3S 348.426 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 0 -1.6570 -8.8140
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.362431002E+01 0.182809502E+00 - 0.7319

Links to the same SMILES compounds

LIGANDBOX D00382
CHEMBL CHEMBL1148
PUBCHEM 11349644 18993395 20025616 41781 46174116
46783113 9801583 9930540 9931295 9998308

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