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ChEMBL Statistics
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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
EPA CompTox Dashboard DTXSID20879058
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
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