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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333403
CHEMBL2333403
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9F4NO2S2

Additional synonyms for CHEMBL2333403 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1c(F)c(F)c(SCc2ccccc2)c(F)c1F
Standard InChI InChI=1S/C13H9F4NO2S2/c14-8-10(16)13(22(18,19)20)11(17)9(15) ...
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Standard InChI Key OHXLGCSDOPKBOU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333403

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
351.4 351.0011 3.18 4 60.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.84 - 2.68 2.66 2 22 0.52

Structural Alerts

There are 3 structural alerts for CHEMBL2333403. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OHXLGCSDOPKBOU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333403



BindingDB 50429915
PubChem 71584328
PubChem: Thomson Pharma 163636457
SureChEMBL SCHEMBL15648180
ZINC ZINC000095591441

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