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PUBCHEM-ZINC01847772

 MMsINC code: MMs02824665
Type: Neutral
Formula: C7H8O6S2
SMILES:   S(O)(=O)(=O)c1cc(S(O)(=O)=O)ccc1C
InChI:   InChI=1/C7H8O6S2/c1-5-2-3-6(14(8,9)10)4-7(5)15(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=17.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.267 g/mol  logS: -1.64549  SlogP: -0.64298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666562  Sterimol/B1: 2.86657  Sterimol/B2: 3.00938  Sterimol/B3: 3.23403
  Sterimol/B4: 6.27561  Sterimol/L: 10.9857 
 
 Surface and Volume Properties
  Accessible surface: 389.323  Positive charged surface: 153.931  Negative charged surface: 235.392  Volume: 179.375
  Hydrophobic surface: 160.679  Hydrophilic surface: 228.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02824666
PUBCHEM-ZINC01847772