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PUBCHEM-ZINC03129760

 MMsINC code: MMs02998146
Type: Neutral
Formula: C12H8N2O6S
SMILES:   S(=O)(=O)(c1cc([N+](=O)[O-])ccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N2O6S/c15-13(16)9-4-6-11(7-5-9)21(19,20)12-3-1-2-10(8-12)14(17)18/h1-8H

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Potential Energy
Epot(MMFF94)=87.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.27 g/mol  logS: -4.92989  SlogP: 2.3358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137154  Sterimol/B1: 2.4943  Sterimol/B2: 2.7123  Sterimol/B3: 5.46622
  Sterimol/B4: 6.39662  Sterimol/L: 13.9682 
 
 Surface and Volume Properties
  Accessible surface: 474.465  Positive charged surface: 143.53  Negative charged surface: 330.935  Volume: 238.75
  Hydrophobic surface: 253.438  Hydrophilic surface: 221.027
 
 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.