ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6685
CHEMBL6685
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H6N2O3S2

Additional synonyms for CHEMBL6685 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1nc2ccc(O)cc2s1
Standard InChI InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1 ...
Download InChI
Standard InChI Key NOOBQTYVTDBXTL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL6685

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
230.3 229.982 0.65 1 93.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.87 - 1.13 .97 2 14 0.75

Structural Alerts

There are no structural alerts for CHEMBL6685

Compound Cross References

ChemSpider ChemSpider:NOOBQTYVTDBXTL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6685



BindingDB 10874
Brenda 6932
DrugBank DB08765
IBM Patent System 76E4B67ACC7DF29C535CD4B3B3ADED42
Nikkaji J239.939C
PDBe ZEC
PubChem 6852129
PubChem: Thomson Pharma 15019177
SureChEMBL SCHEMBL160105

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NOOBQTYVTDBXTL-UHFFFAOYSA-N spacer
spacer