(2,4-dinitrophenyl)4-benzylpiperazine-1-carbodithioate

Inhibitor information

CovInDB Inhibitor
CI003234
Name
(2,4-dinitrophenyl)4-benzylpiperazine-1-carbodithioate
Molecular Formula
C18H18N4O4S2
Molecular Weight
418.08 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2,4-dinitrophenyl)4-benzylpiperazine-1-carbodithioate
InChI
InChI=1S/C18H18N4O4S2/c23-21(24)15-6-7-17(16(12-15)22(25)26)28-18(27)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChI Key
TWTJJNZVFKUGMK-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1ccc(SC(=S)N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

418.08 g/mol

Computed by RDKit

logP

3.39

Computed by ALOGPS

logS

-5.44

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

92.76 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

  Download

ZC2364292

Similarity Score: 0.76

ZC860331

Similarity Score: 0.55

ZC1950792

Similarity Score: 0.55

ZC1768624

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.