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PUBCHEM-ZINC05132028

 MMsINC code: MMs03206979
Type: Ionized
Formula: C6H11O9S-
SMILES:   S(OCC(O)C(O)C(O)C(O)C=O)(=O)(=O)[O-]
InChI:   InChI=1/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/p-1/t3-,4+,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=16.8075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.211 g/mol  logS: 0.84044  SlogP: -3.8943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758705  Sterimol/B1: 2.53282  Sterimol/B2: 3.0975  Sterimol/B3: 3.40637
  Sterimol/B4: 4.49543  Sterimol/L: 14.1661 
 
 Surface and Volume Properties
  Accessible surface: 400.74  Positive charged surface: 197.051  Negative charged surface: 203.689  Volume: 186.5
  Hydrophobic surface: 109.527  Hydrophilic surface: 291.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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MMs03206978
PUBCHEM-ZINC05132028