logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01722612

 MMsINC code: MMs02347058
Type: Neutral
Formula: C12H6Cl2N2O4S2
SMILES:   Clc1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C12H6Cl2N2O4S2/c13-9-5-7(15(17)18)1-3-11(9)21-22-12-4-2-8(16(19)20)6-10(12)14/h1-6H

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=118.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.228 g/mol  logS: -8.38298  SlogP: 5.6092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182001  Sterimol/B1: 3.56644  Sterimol/B2: 3.86123  Sterimol/B3: 5.12795
  Sterimol/B4: 6.0047  Sterimol/L: 14.3902 
 
 Surface and Volume Properties
  Accessible surface: 525.073  Positive charged surface: 111.784  Negative charged surface: 413.288  Volume: 277
  Hydrophobic surface: 355.834  Hydrophilic surface: 169.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.