(2,4-dinitrophenyl)4-(1-phenylethyl)piperazine-1-carbodithioate
Inhibitor information
- CovInDB Inhibitor
- CI003237
- Name
- (2,4-dinitrophenyl)4-(1-phenylethyl)piperazine-1-carbodithioate
- Molecular Formula
- C19H20N4O4S2
- Molecular Weight
- 432.09 g/mol
- Structure
-
- IUPAC Name
- (2,4-dinitrophenyl)4-(1-phenylethyl)piperazine-1-carbodithioate
- InChI
- InChI=1S/C19H20N4O4S2/c1-14(15-5-3-2-4-6-15)20-9-11-21(12-10-20)19(28)29-18-8-7-16(22(24)25)13-17(18)23(26)27/h2-8,13-14H,9-12H2,1H3
- InChI Key
- UEWFLTHFUANTRV-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)N1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
432.09 g/mol
Computed by RDKit
- logP
-
3.96
Computed by ALOGPS
- logS
-
-5.66
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 |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.