2-(2-CARBOXYPHENYLSULFANYL)-N-(4-CHLOROPHENYL)ACETAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VQQFNBRBIAVAIZ-UHFFFAOYSA-N
Smiles OC(=O)c1ccccc1SCC(=O)Nc2ccc(Cl)cc2
InChI
InChI=1S/C15H12ClNO3S/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12ClNO3S
Molecular Weight 321.78
AlogP 3.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 91.69
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 49.72

Cross References

Resources Reference
ChEMBL CHEMBL2234251
PubChem 1516368
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