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 ZXRLWHGLEJGMNO-UHFFFAOYSA-N
Smiles O=Cc1cncs1
InChI
InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3NOS
Molecular Weight 113.14
AlogP 0.34
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 7.0
Assay Description Organism Bioactivity Reference
Inhibition of xanthine oxidase at IC50 concentration None 1.0 %
Inhibition of xanthine oxidase None 1000000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 890000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 7000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2228158
SureChEMBL SCHEMBL194323