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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL62554
CHEMBL62554
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17NO4S

Additional synonyms for CHEMBL62554 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=NS(=O)(=O)c1ccc(C)cc1)OCC
Standard InChI InChI=1S/C12H17NO4S/c1-4-16-12(17-5-2)13-18(14,15)11-8-6-10( ...
Download InChI
Standard InChI Key XCKUKBIQAQOEDV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL62554

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
271.3 271.0878 2.61 6 73.34 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.24 3.24 1 18 0.59

Structural Alerts

There are 3 structural alerts for CHEMBL62554. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XCKUKBIQAQOEDV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL62554



IBM Patent System D023F3D7B655FCFECD6C030FD3FACD3E
PubChem 14180557
SureChEMBL SCHEMBL10728018
ZINC ZINC000026170584

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