(3-NITROPHENYL)MORPHOLIN-4-YL-METHANETHIONE

/static/temp/default.svg Search structure
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 XAFOXMYZPFBAJQ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(c1)C(=S)N2CCOCC2
InChI
InChI=1S/C11H12N2O3S/c14-13(15)10-3-1-2-9(8-10)11(17)12-4-6-16-7-5-12/h1-3,8H,4-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2O3S
Molecular Weight 252.29
AlogP 2.25
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 90.38
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 9549.93-245470.89 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9549.93-245470.89 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262749
PubChem 619828
CONTENTS