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 YOKZNYLBRBFZPQ-KRWDZBQOSA-N
Smiles CCC[C@H](NS(=O)(=O)C)C(=O)NCCc1ccc(OCC#CCC)c(OC)c1
InChI
InChI=1S/C20H30N2O5S/c1-5-7-8-14-27-18-11-10-16(15-19(18)26-3)12-13-21-20(23)17(9-6-2)22-28(4,24)25/h10-11,15,17,22H,5-6,9,12-14H2,1-4H3,(H,21,23)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30N2O5S
Molecular Weight 410.53
AlogP 3.16
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 102.11
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Plasmopara viticola Plasmopara viticola 20.0 mg/L
Fungicidal activity against Phytophthora infestans Phytophthora infestans 60.0 mg/L

Cross References

Resources Reference
ChEMBL CHEMBL2287035
PubChem 11407234