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PUBCHEM-ZINC06091135

 MMsINC code: MMs03537111
Type: Neutral
Formula: C6H3ClN2O7S
SMILES:   Clc1cc(S(O)(=O)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C6H3ClN2O7S/c7-3-1-6(17(14,15)16)5(9(12)13)2-4(3)8(10)11/h1-2H,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=47.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.616 g/mol  logS: -3.7497  SlogP: 0.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378663  Sterimol/B1: 2.58671  Sterimol/B2: 3.27504  Sterimol/B3: 3.95467
  Sterimol/B4: 5.90657  Sterimol/L: 11.1401 
 
 Surface and Volume Properties
  Accessible surface: 386.998  Positive charged surface: 87.3049  Negative charged surface: 299.693  Volume: 176.625
  Hydrophobic surface: 138.293  Hydrophilic surface: 248.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03537112
PUBCHEM-ZINC06091135