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 AUAWLLHZYMJVSY-UHFFFAOYSA-N
Smiles Oc1ccc(C(=S)NC2=NN(CC2)c3ccccc3)c(O)c1
InChI
InChI=1S/C16H15N3O2S/c20-12-6-7-13(14(21)10-12)16(22)17-15-8-9-19(18-15)11-4-2-1-3-5-11/h1-7,10,20-21H,8-9H2,(H,17,18,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15N3O2S
Molecular Weight 313.37
AlogP 3.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 100.18
Molecular species ACID
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 0.643

Cross References

Resources Reference
ChEMBL CHEMBL2272065