LigandBoxID:D01605

NAME:Meticrane;Arresten
SMILES: Cc1cc2CCCS(c2cc1S(=O)(=O)N)(=O)=O

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D01605

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C10H13NO4S2 275.347 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 0 -1.4390 -10.9540
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.328805995E+01 0.121432133E+00 + 0.8247

Links to the same SMILES compounds

CHEMBL CHEMBL1318341
ZINC ZINC00001718
PUBCHEM 4165

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