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 VSAFAOOUMDSKCS-UHFFFAOYSA-N
Smiles Nc1nnc(CSCc2ccc(Cl)cc2)s1
InChI
InChI=1S/C10H10ClN3S2/c11-8-3-1-7(2-4-8)5-15-6-9-13-14-10(12)16-9/h1-4H,5-6H2,(H2,12,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10ClN3S2
Molecular Weight 271.79
AlogP 2.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 105.34
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Penicillium digitatum after 48 hr Penicillium digitatum 7.88 ug.mL-1
Binding affinity to Penicillium digitatum recombinant N-terminal-His6 tagged CYP51 expressed in Escherichia coli BL21(DE3) by spectrophotometric analysis Penicillium digitatum 642.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1579788
PubChem 744068
ZINC ZINC00184288