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 IBIAKHLCUNGCGL-UHFFFAOYSA-N
Smiles Sc1ccc(cc1)N2C(=O)C3C4CCC(C=C4)C3C2=O
InChI
InChI=1S/C16H15NO2S/c18-15-13-9-1-2-10(4-3-9)14(13)16(19)17(15)11-5-7-12(20)8-6-11/h1-2,5-10,13-14,20H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15NO2S
Molecular Weight 285.36
AlogP 2.5
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 76.18
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HONE1 cells after 24 hr by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) HL60 cells after 24 hr by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) NUGC cells after 24 hr by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) Hep2 cells after 24 hr by MTT assay Homo sapiens None
Inhibition of iNOS in Mus musculus (mouse) RAW 264.7 cells assessed as inhibition of LPS-induced nitrite production pretreated for 24 hr before stimulation with LPS measured after 18 hr by ELISA Mus musculus 87.9 %

Cross References

Resources Reference
ChEMBL CHEMBL2237493
PubChem 72664377