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PUBCHEM-ZINC02865003

 MMsINC code: MMs02946099
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(CCC(NC(=O)c1occc1)C(OC)=O)C
InChI:   InChI=1/C11H15NO4S/c1-15-11(14)8(5-7-17-2)12-10(13)9-4-3-6-16-9/h3-4,6,8H,5,7H2,1-2H3,(H,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=37.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -2.8844  SlogP: 1.3041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09171  Sterimol/B1: 2.03666  Sterimol/B2: 3.18608  Sterimol/B3: 3.61043
  Sterimol/B4: 10.5564  Sterimol/L: 12.9584 
 
 Surface and Volume Properties
  Accessible surface: 506.994  Positive charged surface: 304.929  Negative charged surface: 202.064  Volume: 235.75
  Hydrophobic surface: 390.773  Hydrophilic surface: 116.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.