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PUBCHEM-ZINC05178977

 MMsINC code: MMs03221162
Type: Neutral
Formula: C6H12O5S
SMILES:   SC(C(O)C(O)C(O)C=O)CO
InChI:   InChI=1/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=65.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.223 g/mol  logS: 0.19861  SlogP: -2.4413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152421  Sterimol/B1: 2.89699  Sterimol/B2: 3.14316  Sterimol/B3: 3.29574
  Sterimol/B4: 4.50727  Sterimol/L: 11.2056 
 
 Surface and Volume Properties
  Accessible surface: 362.643  Positive charged surface: 232.237  Negative charged surface: 130.406  Volume: 164
  Hydrophobic surface: 130.31  Hydrophilic surface: 232.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.