PENEM-2

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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 IKNPDLCLBOGEQM-TWLAMCEISA-N
Smiles OC(=O)C1=CS[C@H]2N1C(=O)/C/2=C/c3cc4CCSCn4n3
InChI
InChI=1S/C13H11N3O3S2/c17-11-9(12-16(11)10(5-21-12)13(18)19)4-7-3-8-1-2-20-6-15(8)14-7/h3-5,12H,1-2,6H2,(H,18,19)/b9-4-/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11N3O3S2
Molecular Weight 321.37
AlogP 1.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 126.02
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 67890 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Acinetobacter baumannii
- - - 34670 -
Citrobacter freundii
- - - 29560 -
Klebsiella pneumoniae
- - - 67890-106210 -

Cross References

Resources Reference
ChEMBL CHEMBL1673092
PubChem 53317769
SureChEMBL SCHEMBL3548702
CONTENTS