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PUBCHEM-ZINC03172309

 MMsINC code: MMs03004901
Type: Neutral
Formula: C8H10O6S2
SMILES:   S(O)(=O)(=O)c1cc(S(O)(=O)=O)c(cc1C)C
InChI:   InChI=1/C8H10O6S2/c1-5-3-6(2)8(16(12,13)14)4-7(5)15(9,10)11/h3-4H,1-2H3,(H,9,10,11)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=26.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.294 g/mol  logS: -1.80596  SlogP: -0.33456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635418  Sterimol/B1: 2.5027  Sterimol/B2: 3.19301  Sterimol/B3: 3.3994
  Sterimol/B4: 6.20694  Sterimol/L: 10.9204 
 
 Surface and Volume Properties
  Accessible surface: 408.068  Positive charged surface: 176.387  Negative charged surface: 231.681  Volume: 193.625
  Hydrophobic surface: 191.143  Hydrophilic surface: 216.925
 
 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


MMs03004902
PUBCHEM-ZINC03172309