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 HIAJVUTYBKYKHV-UHFFFAOYSA-N
Smiles COc1cccc(c1)c2oc(nn2)c3snnc3C
InChI
InChI=1S/C12H10N4O2S/c1-7-10(19-16-13-7)12-15-14-11(18-12)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10N4O2S
Molecular Weight 274.3
AlogP 2.16
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 102.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2252696
PubChem 44128018