2-(2-CARBOXYPHENYLSULFANYL)-N-PHENYLACETAMIDE

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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 IERXIXDZRRSURT-UHFFFAOYSA-N
Smiles OC(=O)c1ccccc1SCC(=O)Nc2ccccc2
InChI
InChI=1S/C15H13NO3S/c17-14(16-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13NO3S
Molecular Weight 287.33
AlogP 2.64
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 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 54.8

Cross References

Resources Reference
ChEMBL CHEMBL2234250
PubChem 686744
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