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PUBCHEM-ZINC06437257

 MMsINC code: MMs03727721
Type: Neutral
Formula: C7H17NO6S
SMILES:   S(O)(=O)(=O)CC(NC(CO)(CO)CO)C
InChI:   InChI=1/C7H17NO6S/c1-6(2-15(12,13)14)8-7(3-9,4-10)5-11/h6,8-11H,2-5H2,1H3,(H,12,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=58.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.28 g/mol  logS: 0.90238  SlogP: -2.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187742  Sterimol/B1: 2.10438  Sterimol/B2: 3.20099  Sterimol/B3: 3.23122
  Sterimol/B4: 6.84017  Sterimol/L: 11.1279 
 
 Surface and Volume Properties
  Accessible surface: 401.302  Positive charged surface: 286.403  Negative charged surface: 114.899  Volume: 202.25
  Hydrophobic surface: 169.633  Hydrophilic surface: 231.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03727722
PUBCHEM-ZINC06437257