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

Inhibitor information

CovInDB Inhibitor
CI003220
Name
(2,4-dinitrophenyl)4-methylpiperazine-1-carbodithioate
Molecular Formula
C12H14N4O4S2
Molecular Weight
342.05 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2,4-dinitrophenyl)4-methylpiperazine-1-carbodithioate
InChI
InChI=1S/C12H14N4O4S2/c1-13-4-6-14(7-5-13)12(21)22-11-3-2-9(15(17)18)8-10(11)16(19)20/h2-3,8H,4-7H2,1H3
InChI Key
PKVGDSWLGGXPQP-UHFFFAOYSA-N
Canonical SMILES
CN1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

342.05 g/mol

Computed by RDKit

logP

1.97

Computed by ALOGPS

logS

-4.29

Computed by ALOGPS

Heavy Atom Count

22

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

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

ZC860331

Similarity Score: 0.56

ZC826873

Similarity Score: 0.54



Similar Natural compounds

No similar natural compounds found for this inhibitor.