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PUBCHEM-ZINC06394739

 MMsINC code: MMs03705112
Type: Neutral
Formula: C11H19NO5S
SMILES:   S1C(C)(C)C(NC1C(C(O)(C)C)C(O)=O)C(O)=O
InChI:   InChI=1/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=87.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.341 g/mol  logS: -1.23339  SlogP: 0.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156965  Sterimol/B1: 2.48214  Sterimol/B2: 4.36732  Sterimol/B3: 4.41442
  Sterimol/B4: 4.98188  Sterimol/L: 12.5559 
 
 Surface and Volume Properties
  Accessible surface: 452.053  Positive charged surface: 299.532  Negative charged surface: 152.521  Volume: 244.125
  Hydrophobic surface: 186.598  Hydrophilic surface: 265.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03705113
PUBCHEM-ZINC06394739