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PUBCHEM-ZINC02386098

 MMsINC code: MMs02886510
Type: Neutral
Formula: C8H15NO7S
SMILES:   S(O)(=O)(=O)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C8H15NO7S/c1-8(2,3)16-7(12)9-5(6(10)11)4-17(13,14)15/h5H,4H2,1-3H3,(H,9,12)(H,10,11)(H,13,14,15)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=6.55026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.274 g/mol  logS: -0.83795  SlogP: -0.7136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101579  Sterimol/B1: 3.30216  Sterimol/B2: 3.54745  Sterimol/B3: 3.92554
  Sterimol/B4: 5.84289  Sterimol/L: 12.5143 
 
 Surface and Volume Properties
  Accessible surface: 462.18  Positive charged surface: 263.218  Negative charged surface: 198.963  Volume: 215.875
  Hydrophobic surface: 177.875  Hydrophilic surface: 284.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02886511
PUBCHEM-ZINC02386098