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 ICQYZJAVWMMZLQ-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(C)csc1NC(=S)c2ccc(O)cc2O
InChI
InChI=1S/C15H15NO4S2/c1-3-20-15(19)12-8(2)7-22-14(12)16-13(21)10-5-4-9(17)6-11(10)18/h4-7,17-18H,3H2,1-2H3,(H,16,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15NO4S2
Molecular Weight 337.41
AlogP 3.98
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 139.12
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Lipophilicity, log K of the compound in methanol-water mixture by HPLC None -0.28

Cross References

Resources Reference
ChEMBL CHEMBL2272068