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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310514
CHEMBL3310514
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N2O3S

Additional synonyms for CHEMBL3310514 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(c2ccc(C)nc12)S(=O)(=O)N(C)C
Standard InChI InChI=1S/C13H16N2O3S/c1-9-5-6-10-12(19(16,17)15(2)3)8-7-11(1 ...
Download InChI
Standard InChI Key FESRXNKTEZMWRS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310514

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
280.4 280.0882 1.8 3 59.5 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.54 1.58 1.58 2 19 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL3310514. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FESRXNKTEZMWRS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310514



PubChem 118706558
ZINC ZINC000299835940

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