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PUBCHEM-ZINC05131981

 MMsINC code: MMs03206921
Type: Neutral
Formula: C6H12O9S
SMILES:   S(OC(C(O)C(O)CO)C(O)C=O)(O)(=O)=O
InChI:   InChI=1/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H,12,13,14)/t3-,4+,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=46.3725 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: 0.158719  Sterimol/B1: 2.97299  Sterimol/B2: 3.47408  Sterimol/B3: 3.82256
  Sterimol/B4: 4.69894  Sterimol/L: 11.9095 
 
 Surface and Volume Properties
  Accessible surface: 395.186  Positive charged surface: 234.111  Negative charged surface: 161.075  Volume: 187.875
  Hydrophobic surface: 94.8177  Hydrophilic surface: 300.3683
 
 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


MMs03206922
PUBCHEM-ZINC05131981