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 QGLZXHRNAYXIBU-WEVVVXLNSA-N
Smiles CNC(=O)O\N=C\C(C)(C)SC
InChI
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14N2O2S
Molecular Weight 190.26
AlogP 0.98
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 75.98
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae (green peach aphid) 4106A membrane at 1 ppm after 70 min Myzus persicae 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL91732
PubChem 9570071
SureChEMBL SCHEMBL9781
ZINC ZINC01532114