6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole

Inhibitor information

CovInDB Inhibitor
CI004036
Name
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
Molecular Formula
C16H12N2O2S4
Molecular Weight
391.98 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
InChI
InChI=1S/C16H12N2O2S4/c1-19-9-3-5-11-13(7-9)21-15(17-11)23-24-16-18-12-6-4-10(20-2)8-14(12)22-16/h3-8H,1-2H3
InChI Key
QERWHLCKGQAKFU-UHFFFAOYSA-N
Canonical SMILES
COc1ccc2nc(SSc3nc4ccc(OC)cc4s3)sc2c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

391.98 g/mol

Computed by RDKit

logP

4.76

Computed by ALOGPS

logS

-4.6

Computed by ALOGPS

Heavy Atom Count

24

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

44.24 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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ZC731453

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ZC2852193

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ZC2867157

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.