(R)-2-BENZOYLSULFANYL-3-PHENYL-PROPIONIC ACID

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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 HEDPYMVCQLZHHF-CQSZACIVSA-N
Smiles OC(=O)[C@@H](Cc1ccccc1)SC(=O)c2ccccc2
InChI
InChI=1S/C16H14O3S/c17-15(18)14(11-12-7-3-1-4-8-12)20-16(19)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O3S
Molecular Weight 286.35
AlogP 3.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 79.67
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pseudomonas aeruginosa
- 63.97 - - -

Cross References

Resources Reference
ChEMBL CHEMBL315343
PubChem 9943761
SureChEMBL SCHEMBL6990933
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