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ASINEX-ZINC03111384

 MMsINC code: MMs00286229
Type: Neutral
Formula: C7H2ClF3N2O6S
SMILES:   Clc1c([N+](=O)[O-])cc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H2ClF3N2O6S/c8-6-4(12(14)15)1-3(2-5(6)13(16)17)20(18,19)7(9,10)11/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.614 g/mol  logS: -4.97927  SlogP: 2.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971012  Sterimol/B1: 2.95017  Sterimol/B2: 3.36042  Sterimol/B3: 4.14776
  Sterimol/B4: 6.54139  Sterimol/L: 11.8604 
 
 Surface and Volume Properties
  Accessible surface: 415.758  Positive charged surface: 57.9881  Negative charged surface: 357.77  Volume: 197.875
  Hydrophobic surface: 107.109  Hydrophilic surface: 308.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.