Structure

InChI Key LZNWYQJJBLGYLT-UHFFFAOYSA-N
Smile CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChI
InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11N3O4S2
Molecular Weight 337.38
AlogP 1.64
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 99.6
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pain 2 D010146 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 59804-37-4
ChEBI 32192
ChEMBL CHEMBL302795
DrugBank DB00469
DrugCentral 2595
EPA CompTox DTXSID8045486
FDA SRS Z1R9N0A399
PubChem 54677971
SureChEMBL SCHEMBL25343
ZINC ZINC000100006429