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 JWWGTYCXARQFOT-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(S)nc1
InChI
InChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5NO2S
Molecular Weight 155.17
AlogP 1.21
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 88.99
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol at IC50 concentration Oryctolagus cuniculus -1.0 %
Inhibition of xanthine oxidase at IC50 concentration None 7.0 %
Inhibition of Bos taurus (bovine) CAT in liver Bos taurus 1000000.0 nM
Inhibition of xanthine oxidase None 1000000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 1000000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 42000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2228304
SureChEMBL SCHEMBL796849