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


APOLLO-ZINC01693408

 MMsINC code: MMs00049833
Type: Neutral
Formula: C12H6Cl2N2O4S2
SMILES:   Clc1cc([N+](=O)[O-])c(SSc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H6Cl2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/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)=129.008 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: 0.18418  Sterimol/B1: 2.35988  Sterimol/B2: 3.65385  Sterimol/B3: 5.1296
  Sterimol/B4: 6.08535  Sterimol/L: 12.872 
 
 Surface and Volume Properties
  Accessible surface: 517.039  Positive charged surface: 116.795  Negative charged surface: 400.244  Volume: 273.625
  Hydrophobic surface: 369.476  Hydrophilic surface: 147.563
 
 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.