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PUBCHEM-ZINC06761038

 MMsINC code: MMs03854325
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+/m0/s1

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Potential Energy
Epot(MMFF94)=35.035 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: 0.210119  Sterimol/B1: 2.47758  Sterimol/B2: 3.35143  Sterimol/B3: 4.19691
  Sterimol/B4: 5.09349  Sterimol/L: 11.553 
 
 Surface and Volume Properties
  Accessible surface: 365.683  Positive charged surface: 154.052  Negative charged surface: 211.631  Volume: 164.5
  Hydrophobic surface: 120.712  Hydrophilic surface: 244.971
 
 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:


MMs03854324
PUBCHEM-ZINC06761038