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 ZDGJHNFTMQRPSK-SNAWJCMRSA-N
Smiles Cc1ccc2cc(\C=C\C(=O)c3ccsc3)c(Cl)nc2c1
InChI
InChI=1S/C17H12ClNOS/c1-11-2-3-12-9-13(17(18)19-15(12)8-11)4-5-16(20)14-6-7-21-10-14/h2-10H,1H3/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12ClNOS
Molecular Weight 313.8
AlogP 4.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL1940850
PubChem 57398201