Molecule Category Free-form
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 UWJDVGNFWSVSPH-UHFFFAOYSA-N
Smiles CCSc1nnc(s1)c2c(Cl)c(CC)nn2C
InChI
InChI=1S/C10H13ClN4S2/c1-4-6-7(11)8(15(3)14-6)9-12-13-10(17-9)16-5-2/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13ClN4S2
Molecular Weight 288.82
AlogP 3.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 97.14
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rhizoctonia solani
- - - - 90-90

Cross References

Resources Reference
ChEMBL CHEMBL2270303
PubChem 10827259