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 HHZHOMXMQXTDKX-UHFFFAOYSA-N
Smiles COc1ccc(cc1)c2c(OC)c(OC)c(c3ccc(OC)cc3)c4scnc24
InChI
InChI=1S/C23H21NO4S/c1-25-16-9-5-14(6-10-16)18-20-23(29-13-24-20)19(22(28-4)21(18)27-3)15-7-11-17(26-2)12-8-15/h5-13H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21NO4S
Molecular Weight 407.48
AlogP 4.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 78.05
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as DPPH radical scavenging activity at 4 mg/ml after 30 min by spectrophotometric analysis None 14.3 %
Antioxidant activity assessed as ABTS radical scavenging activity at 2 mg/ml after 5 min by spectrophotometric analysis None 28.4 %

Cross References

Resources Reference
ChEMBL CHEMBL2289485
PubChem 76331182