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 ZRQVNJKDGCYFNL-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)N2C(SCC2=O)c3cc4ccccc4nc3Cl
InChI
InChI=1S/C18H12Cl2N2OS/c19-12-5-7-13(8-6-12)22-16(23)10-24-18(22)14-9-11-3-1-2-4-15(11)21-17(14)20/h1-9,18H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H12Cl2N2OS
Molecular Weight 375.27
AlogP 4.96
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 58.5
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2282203
PubChem 71521851