Synonyms
Status
Molecule Category Free-form
ATC J01CG01
UNII S4TF6I2330
EPA CompTox DTXSID1023605

Structure

InChI Key FKENQMMABCRJMK-RITPCOANSA-N
Smiles CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChI
InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11NO5S
Molecular Weight 233.25
AlogP -0.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 91.75
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 15.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 75-800 - 800 2-77
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bacillus cereus
- - - - 2-77
Bacillus clausii
- 75 - - -
Escherichia coli
- 300-800 - 800 -
Proteus vulgaris
- 800 - - -
Pseudomonas aeruginosa
- 370 - - -

Related Entries

Cross References

Resources Reference
ChEBI 9321
ChEMBL CHEMBL403
DrugBank DB09324
DrugCentral 2492
FDA SRS S4TF6I2330
Guide to Pharmacology 10769
KEGG C07770
PDB 0RN
PubChem 130313
SureChEMBL SCHEMBL47781
ZINC ZINC000000897244