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 MDUXGCZVJSHQKX-CXUHLZMHSA-N
Smiles CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(\C=C\C(=O)c5ccc(Cl)cc5)cc4
InChI
InChI=1S/C26H20ClN3O3S/c1-17-26-25(22-5-3-4-6-24(22)34(32,33)29(26)2)28-30(17)21-14-7-18(8-15-21)9-16-23(31)19-10-12-20(27)13-11-19/h3-16H,1-2H3/b16-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20ClN3O3S
Molecular Weight 489.97
AlogP 5.55
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 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2263443
PubChem 76326715