PIPERIDIN-1-YL(M-TOLYL)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 ZSABXPCASMBTRH-UHFFFAOYSA-N
Smiles Cc1cccc(c1)C(=S)N2CCCCC2
InChI
InChI=1S/C13H17NS/c1-11-6-5-7-12(10-11)13(15)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17NS
Molecular Weight 219.35
AlogP 4.07
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 35.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 61659.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 61659.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262725
PubChem 20111303
ZINC ZINC09189019
CONTENTS