(2,4-dinitrophenyl)4-[(4-bromophenyl)methyl]piperazine-1-carbodithioate

Inhibitor information

CovInDB Inhibitor
CI003239
Name
(2,4-dinitrophenyl)4-[(4-bromophenyl)methyl]piperazine-1-carbodithioate
Molecular Formula
C18H17BrN4O4S2
Molecular Weight
495.99 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2,4-dinitrophenyl)4-[(4-bromophenyl)methyl]piperazine-1-carbodithioate
InChI
InChI=1S/C18H17BrN4O4S2/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(28)29-17-6-5-15(22(24)25)11-16(17)23(26)27/h1-6,11H,7-10,12H2
InChI Key
HUOKYZDXWZSSBQ-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1ccc(SC(=S)N2CCN(Cc3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

495.99 g/mol

Computed by RDKit

logP

4.27

Computed by ALOGPS

logS

-5.63

Computed by ALOGPS

Heavy Atom Count

29

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: 0.62

ZC1950792

Similarity Score: 0.56

ZC860331

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.