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PUBCHEM-ZINC05132028

 MMsINC code: MMs03206978
Type: Neutral
Formula: C6H12O9S
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)/t3-,4+,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=50.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.219 g/mol  logS: 0.91196  SlogP: -4.1174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0769306  Sterimol/B1: 2.99687  Sterimol/B2: 3.23177  Sterimol/B3: 3.38188
  Sterimol/B4: 3.70811  Sterimol/L: 13.9295 
 
 Surface and Volume Properties
  Accessible surface: 411.555  Positive charged surface: 219.926  Negative charged surface: 191.629  Volume: 187.125
  Hydrophobic surface: 92.2874  Hydrophilic surface: 319.2676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03206979
PUBCHEM-ZINC05132028