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PUBCHEM-ZINC06093557

 MMsINC code: MMs03539771
Type: Neutral
Formula: C6H6O6S
SMILES:   S(OCc1oc(cc1)C=O)(O)(=O)=O
InChI:   InChI=1/C6H6O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-3H,4H2,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=-2.24442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.174 g/mol  logS: -1.54415  SlogP: 0.1122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491257  Sterimol/B1: 2.44023  Sterimol/B2: 2.68948  Sterimol/B3: 3.57755
  Sterimol/B4: 5.21635  Sterimol/L: 12.3122 
 
 Surface and Volume Properties
  Accessible surface: 364.15  Positive charged surface: 169.285  Negative charged surface: 194.865  Volume: 149.25
  Hydrophobic surface: 141.767  Hydrophilic surface: 222.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03539772
PUBCHEM-ZINC06093557