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 NAXLUOZJKQWLRT-UHFFFAOYSA-N
Smiles Cc1nn(c2ccccc2)c3nc(S)nc(c4ccc(Cl)cc4)c13
InChI
InChI=1S/C18H13ClN4S/c1-11-15-16(12-7-9-13(19)10-8-12)20-18(24)21-17(15)23(22-11)14-5-3-2-4-6-14/h2-10H,1H3,(H,20,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H13ClN4S
Molecular Weight 352.84
AlogP 5.45
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 82.4
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Aspergillus flavus at 100 ug/ml after 48 to 72 hr by agar well diffusion method Aspergillus flavus 0.0 mm
Antifungal activity against Candida albicans at 100 ug/ml after 48 to 72 hr by agar well diffusion method Candida albicans 29.0 mm
Antibacterial activity against Bacillus cereus at 100 ug/ml after 24 hr by agar well diffusion method Bacillus cereus 22.0 mm
Antibacterial activity against Pseudomonas aeruginosa minced cow meet at 100 ug/ml after 24 hr by agar well diffusion method Pseudomonas aeruginosa 24.0 mm
Antibacterial activity against Staphylococcus aureus isolated from minced cow meet at 100 ug/ml after 24 hr by agar well diffusion method Staphylococcus aureus 18.0 mm
Antibacterial activity against Listeria monocytogenes isolated from mastitic cow milk at 100 ug/ml after 24 hr by agar well diffusion method Listeria monocytogenes 24.0 mm
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhimurium isolated from mastitic cow milk at 100 ug/ml after 24 hr by agar well diffusion method Salmonella enterica subsp. enterica serovar Typhimurium 12.0 mm
Antibacterial activity against Escherichia coli O157:H7 isolated from poultry at 100 ug/ml after 24 hr by agar well diffusion method Escherichia coli O157:H7 0.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2238277