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PUBCHEM-ZINC05945176

 MMsINC code: MMs03455660
Type: Neutral
Formula: C5H5NO6S2
SMILES:   S(O)(=O)(=O)c1ccc(S(O)(=O)=O)nc1
InChI:   InChI=1/C5H5NO6S2/c7-13(8,9)4-1-2-5(6-3-4)14(10,11)12/h1-3H,(H,7,8,9)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=25.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.228 g/mol  logS: -0.53814  SlogP: -1.5564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517106  Sterimol/B1: 2.4793  Sterimol/B2: 2.61212  Sterimol/B3: 3.56461
  Sterimol/B4: 4.83708  Sterimol/L: 11.8796 
 
 Surface and Volume Properties
  Accessible surface: 367.195  Positive charged surface: 145.156  Negative charged surface: 222.039  Volume: 156.375
  Hydrophobic surface: 105.049  Hydrophilic surface: 262.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03455661
PUBCHEM-ZINC05945176