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PUBCHEM-ZINC06368830

 MMsINC code: MMs03689667
Type: Neutral
Formula: C12H8Cl2N2O4S
SMILES:   Clc1cccc(Cl)c1S(=O)(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H8Cl2N2O4S/c13-8-4-3-5-9(14)12(8)21(19,20)15-10-6-1-2-7-11(10)16(17)18/h1-7,15H

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Potential Energy
Epot(MMFF94)=67.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.178 g/mol  logS: -5.30553  SlogP: 3.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133639  Sterimol/B1: 2.41937  Sterimol/B2: 2.50577  Sterimol/B3: 5.18607
  Sterimol/B4: 7.05021  Sterimol/L: 12.3718 
 
 Surface and Volume Properties
  Accessible surface: 458.741  Positive charged surface: 166.285  Negative charged surface: 292.457  Volume: 257.625
  Hydrophobic surface: 334.07  Hydrophilic surface: 124.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.