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 HSWKWEIJHNYTOL-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)c2csc(n2)N3C(=N)SCC3=O
InChI
InChI=1S/C12H8N4O3S2/c13-11-15(10(17)6-20-11)12-14-9(5-21-12)7-1-3-8(4-2-7)16(18)19/h1-5,13H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8N4O3S2
Molecular Weight 320.35
AlogP 2.72
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 156.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Botryotinia fuckeliana assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control Botryotinia fuckeliana 0.0 %
Fungicidal activity against Magnaporthe oryzae assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control Magnaporthe oryzae 38.1 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control Fusarium graminearum 2.2 %
Fungicidal activity against Gaeumannomyces graminis assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control Gaeumannomyces graminis 26.7 %
Fungicidal activity against Pythium aphanidermatum assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control Pythium aphanidermatum 8.8 %
Fungicidal activity against Aspergillus niger assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control Aspergillus niger 56.2 %
Fungicidal activity against Pleurotus ostreatus assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control Pleurotus ostreatus 12.4 %

Cross References

Resources Reference
ChEMBL CHEMBL2268731
PubChem 1597944