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 OOXIZJPSDKFHSM-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1oc(nn1)c2c(Cl)cccc2Cl
InChI
InChI=1S/C9H6Cl2N2O3S/c1-17(14,15)9-13-12-8(16-9)7-5(10)3-2-4-6(7)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl2N2O3S
Molecular Weight 293.13
AlogP 2.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 81.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Cytospora mandshurica assessed as mycelial growth inhibition Cytospora 98.18 ug.mL-1
Antifungal activity against Fusarium oxysporum assessed as mycelial growth inhibition Fusarium oxysporum 85.41 ug.mL-1
Antifungal activity against Thanatephorus cucumeris assessed as mycelial growth inhibition Thanatephorus cucumeris 25.25 ug.mL-1
Antifungal activity against Sclerotinia sclerotiorum assessed as mycelial growth inhibition Sclerotinia sclerotiorum 17.2 ug.mL-1
Antifungal activity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition Colletotrichum gloeosporioides 33.12 ug.mL-1
Antifungal activity against Phytophthora infestans assessed as mycelial growth inhibition Phytophthora infestans 42.93 ug.mL-1
Antifungal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition Botryotinia fuckeliana 8.03 ug.mL-1
Antifungal activity against Rhizoctonia solani assessed as mycelial growth inhibition Rhizoctonia solani 16.16 ug.mL-1
Antifungal activity against Cytospora mandshurica at 50 ug/ml after 5 days by poison plate technique Cytospora 97.6 %
Antifungal activity against Fusarium oxysporum at 50 ug/ml after 5 days by poison plate technique Fusarium oxysporum 94.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2252859
PubChem 76319170