N-(4-METHYLPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE

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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 GXMRGBYLRDNPLA-UHFFFAOYSA-N
Smiles Cc1ccc(NC(=S)N\N=C\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])cc1
InChI
InChI=1S/C16H13N5O3S/c1-9-2-4-10(5-3-9)17-16(25)20-19-14-12-8-11(21(23)24)6-7-13(12)18-15(14)22/h2-8H,1H3,(H2,17,20,25)(H,18,19,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N5O3S
Molecular Weight 355.37
AlogP 3.55
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 143.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Arthroderma otae
- - - - 40
Aspergillus flavus
- - - - 30
Candida albicans
- - - - 0
Candida glabrata
- - - - 0
Fusarium solani
- - - - 30
Homo sapiens
- - - - 4-8

Cross References

Resources Reference
ChEMBL CHEMBL229141
PubChem 6480519
ZINC ZINC07010748
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