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 OYFPLBOSSAEWIC-GXDHUFHOSA-N
Smiles CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)C(=O)\C=C\c5ccc(Cl)cc5Cl
InChI
InChI=1S/C26H19Cl2N3O3S/c1-16-26-25(21-5-3-4-6-24(21)35(33,34)30(26)2)29-31(16)20-12-8-18(9-13-20)23(32)14-10-17-7-11-19(27)15-22(17)28/h3-15H,1-2H3/b14-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H19Cl2N3O3S
Molecular Weight 524.42
AlogP 6.21
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 80.65
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2263436
PubChem 76333976