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PUBCHEM-ZINC05161727

 MMsINC code: MMs03217184
Type: Neutral
Formula: C6H6N2O6S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1N)(O)(=O)=O
InChI:   InChI=1/C6H6N2O6S/c7-5-3-4(8(9)10)1-2-6(5)14-15(11,12)13/h1-3H,7H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=48.7121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.188 g/mol  logS: -2.07884  SlogP: -0.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749581  Sterimol/B1: 2.58484  Sterimol/B2: 2.66448  Sterimol/B3: 3.14034
  Sterimol/B4: 5.50311  Sterimol/L: 11.9357 
 
 Surface and Volume Properties
  Accessible surface: 366.392  Positive charged surface: 148.674  Negative charged surface: 217.719  Volume: 162.5
  Hydrophobic surface: 112.154  Hydrophilic surface: 254.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03217185
PUBCHEM-ZINC05161727