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CHEMBRIDGE-ZINC01646850

 MMsINC code: MMs00694852
Type: Neutral
Formula: C12H6Cl2N2O4S2
SMILES:   Clc1ccc([N+](=O)[O-])cc1SSc1cc([N+](=O)[O-])ccc1Cl
InChI:   InChI=1/C12H6Cl2N2O4S2/c13-9-3-1-7(15(17)18)5-11(9)21-22-12-6-8(16(19)20)2-4-10(12)14/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.921 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: 0.207265  Sterimol/B1: 3.12377  Sterimol/B2: 5.05403  Sterimol/B3: 5.05735
  Sterimol/B4: 5.47811  Sterimol/L: 11.4131 
 
 Surface and Volume Properties
  Accessible surface: 513.741  Positive charged surface: 113.328  Negative charged surface: 400.412  Volume: 276.5
  Hydrophobic surface: 353.979  Hydrophilic surface: 159.762
 
 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
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Ions/Tautomers related molecules: no related molecules available.