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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1328030
CHEMBL1328030
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13NO4S

Additional synonyms for CHEMBL1328030 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1
Standard InChI InChI=1S/C13H13NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1- ...
Download InChI
Standard InChI Key ZARBMGXIZPSUAL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1328030

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
279.3 279.0565 1.59 5 83.47 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.18 - 1.79 -1.4 2 19 0.87

Structural Alerts

There are 2 structural alerts for CHEMBL1328030. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZARBMGXIZPSUAL-UHFFFAOYSA-N
PubChem SID: 14722622 SID: 493253

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1328030



BindingDB 50396730
eMolecules 671027
IBM Patent System 2514B6916CBA0B37580A3D66D484AD4D
Mcule MCULE-2349381016
MolPort MolPort-001-955-515
PubChem 362740
SureChEMBL SCHEMBL6792532
ZINC ZINC000000155625

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