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PUBCHEM-ZINC02156452

 MMsINC code: MMs02877544
Type: Neutral
Formula: C7H8O6S2
SMILES:   S(O)(=O)(=O)c1cc(ccc1S(O)(=O)=O)C
InChI:   InChI=1/C7H8O6S2/c1-5-2-3-6(14(8,9)10)7(4-5)15(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=7.88761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.267 g/mol  logS: -1.95894  SlogP: -0.64298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655927  Sterimol/B1: 3.26535  Sterimol/B2: 3.35955  Sterimol/B3: 4.15469
  Sterimol/B4: 5.38805  Sterimol/L: 10.4815 
 
 Surface and Volume Properties
  Accessible surface: 383.019  Positive charged surface: 165.611  Negative charged surface: 217.409  Volume: 179.25
  Hydrophobic surface: 179.081  Hydrophilic surface: 203.938
 
 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


MMs02877545
PUBCHEM-ZINC02156452