3-BENZYL-2-(4-METHYLSULFONYLPHENYL)-1,3-THIAZOLIDINE 4(5H)-ONE

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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 TZHVQEQCPJGUKQ-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(cc1)C2SCC(=O)N2Cc3ccccc3
InChI
InChI=1S/C17H17NO3S2/c1-23(20,21)15-9-7-14(8-10-15)17-18(16(19)12-22-17)11-13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17NO3S2
Molecular Weight 347.45
AlogP 2.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 88.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 320 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 320 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260467
PubChem 3868155
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