N-METHYL-S-(INDOLYL-3-METHYL)CARBAMODITHIOATE

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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 NIXSRAWVFMDSBC-UHFFFAOYSA-N
Smiles CNC(=S)SCc1c[nH]c2ccccc12
InChI
InChI=1S/C11H12N2S2/c1-12-11(14)15-7-8-6-13-10-5-3-2-4-9(8)10/h2-6,13H,7H2,1H3,(H,12,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2S2
Molecular Weight 236.36
AlogP 3.55
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 85.21
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 15.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leptosphaeria maculans
- - - - 17-61

Cross References

Resources Reference
ChEMBL CHEMBL2253036
PubChem 76330012
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