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 POVAEYAOZFRQCP-UHFFFAOYSA-N
Smiles CCCC(C)S(=O)(=O)c1cccc(OS(=O)(=O)C)n1
InChI
InChI=1S/C11H17NO5S2/c1-4-6-9(2)19(15,16)11-8-5-7-10(12-11)17-18(3,13)14/h5,7-9H,4,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17NO5S2
Molecular Weight 307.39
AlogP 2.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 107.16
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Methanol-water partition coefficient, log k of the compound None 0.507
Inhibition of susceptible Nephotettix cincticeps Izumi (green rice leafhopper) acetylcholinesterase activity Nephotettix cincticeps 9.7
Inhibition of susceptible Nephotettix cincticeps Ageo (green rice leafhopper) acetylcholinesterase activity Nephotettix cincticeps 9.3

Cross References

Resources Reference
ChEMBL CHEMBL2289536
PubChem 76309373