(2-CHLOROPHENYL)-MORPHOLIN-4-YL-METHANETHIONE

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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 PAZJESSUUNQYHH-UHFFFAOYSA-N
Smiles Clc1ccccc1C(=S)N2CCOCC2
InChI
InChI=1S/C11H12ClNOS/c12-10-4-2-1-3-9(10)11(15)13-5-7-14-8-6-13/h1-4H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12ClNOS
Molecular Weight 241.74
AlogP 3.02
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 44.56
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 19952.62 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 19952.62 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262741
PubChem 270740
ZINC ZINC01704215
CONTENTS