ACETOPHENONE-THIOSEMICARBAZONE

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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 JMULZUQMMLAALR-XFFZJAGNSA-N
Smiles C\C(=N\NC(=S)N)\c1ccccc1
InChI
InChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)/b11-7-

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N3S
Molecular Weight 193.27
AlogP 1.78
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 82.5
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Trypanosoma brucei brucei
- 211880 - - -

Cross References

Resources Reference
ChEMBL CHEMBL256868
PubChem 5359703
ZINC ZINC05548948
CONTENTS