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 BCMZMAGHDWVHRQ-UHFFFAOYSA-N
Smiles NC1=NC(=S)NC2=C1C(c3ccccc3)c4ccc(O)cc4O2
InChI
InChI=1S/C17H13N3O2S/c18-15-14-13(9-4-2-1-3-5-9)11-7-6-10(21)8-12(11)22-16(14)20-17(23)19-15/h1-8,13,21H,(H3,18,19,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13N3O2S
Molecular Weight 323.37
AlogP 3.52
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 111.96
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Aspergillus niger MTCC 282 after 24 hr by serial dilution method Aspergillus niger 125.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 25923 after 24 hr by serial dilution method Staphylococcus aureus 500.0 ug.mL-1
Antibacterial activity against Streptococcus pyogenes MTCC 443 after 24 hr by serial dilution method Streptococcus pyogenes 250.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa MTCC 441 after 24 hr by serial dilution method Pseudomonas aeruginosa 125.0 ug.mL-1
Antibacterial activity against Escherichia coli ATCC 25922 after 24 hr by serial dilution method Escherichia coli 250.0 ug.mL-1
Antitubercular activity against Mycobacterium tuberculosis H37Rv by agar microdilution method Mycobacterium tuberculosis H37Rv 500.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2262804
PubChem 53389091