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PUBCHEM-ZINC06761074

 MMsINC code: MMs03854369
Type: Ionized
Formula: C6H8O8S-2
SMILES:   S(OC1COC(CC1O)C(=O)[O-])(=O)(=O)[O-]
InChI:   InChI=1/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/p-2/t3-,4+,5-/m1/s1

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Potential Energy
Epot(MMFF94)=43.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.188 g/mol  logS: -0.48417  SlogP: -3.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241694  Sterimol/B1: 2.85822  Sterimol/B2: 3.4195  Sterimol/B3: 3.9367
  Sterimol/B4: 4.64005  Sterimol/L: 11.3971 
 
 Surface and Volume Properties
  Accessible surface: 374.085  Positive charged surface: 161.679  Negative charged surface: 212.406  Volume: 166.5
  Hydrophobic surface: 110.411  Hydrophilic surface: 263.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 5  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03854368
PUBCHEM-ZINC06761074