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 GEUKSJDOCULKEM-UHFFFAOYSA-N
Smiles CCCc1c(cnn1c2ccc(Cl)cc2)c3oc(nn3)c4snnc4C
InChI
InChI=1S/C17H15ClN6OS/c1-3-4-14-13(9-19-24(14)12-7-5-11(18)6-8-12)16-21-22-17(25-16)15-10(2)20-23-26-15/h5-9H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15ClN6OS
Molecular Weight 386.86
AlogP 4.33
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 110.76
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2252699
PubChem 44128020