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 GSFWFZIJBAHHFU-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)N1N)c2ccc(cc2)c3oc(S)nn3
InChI
InChI=1S/C11H10N6O2S/c1-6-15-17(11(18)16(6)12)8-4-2-7(3-5-8)9-13-14-10(20)19-9/h2-5H,12H2,1H3,(H,14,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10N6O2S
Molecular Weight 290.3
AlogP 0.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 139.65
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Saccharomyces cerevisiae NICM 3312 assessed as growth inhibition by two fold serial dilution method Saccharomyces cerevisiae 150.0 ug.mL-1
Antimicrobial activity against Candida albicans NICM 3100 assessed as growth inhibition by two-fold serial dilution method Candida albicans 37.5 ug.mL-1
Antimicrobial activity against Aspergillus flavus NICM 524 assessed as growth inhibition by two fold serial dilution method Aspergillus flavus 150.0 ug.mL-1
Antimicrobial activity against Aspergillus niger NICM 572 assessed as growth inhibition by two fold serial dilution method Aspergillus niger 150.0 ug.mL-1
Antimicrobial activity against Rhizopus oryzae NICM 997 assessed as growth inhibition by two-fold serial dilution method Rhizopus oryzae 75.0 ug.mL-1
Antimicrobial activity against Pseudomonas aeruginosa NICM 2036 assessed as growth inhibition by two-fold serial dilution method Pseudomonas aeruginosa 37.5 ug.mL-1
Antimicrobial activity against Escherichia coli NICM 2138 assessed as growth inhibition by two-fold serial dilution method Escherichia coli 75.0 ug.mL-1
Antimicrobial activity against Staphylococcus epidermidis NICM 2493 assessed as growth inhibition by two fold serial dilution method Staphylococcus epidermidis 150.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus NICM 2079 assessed as growth inhibition by two fold serial dilution method Staphylococcus aureus 75.0 ug.mL-1
Antimicrobial activity against Bacillus subtilis NICM 2063 assessed as growth inhibition by two fold serial dilution method Bacillus subtilis 37.5 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2299341
PubChem 76324287