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PUBCHEM-ZINC04668562

 MMsINC code: MMs03150673
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NC(C(C)C)CC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H19NO4S/c1-9(2)12(8-13(15)16)14-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.30529  SlogP: 1.77262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152323  Sterimol/B1: 2.78191  Sterimol/B2: 4.18047  Sterimol/B3: 5.33182
  Sterimol/B4: 5.48782  Sterimol/L: 13.8084 
 
 Surface and Volume Properties
  Accessible surface: 475.282  Positive charged surface: 296.485  Negative charged surface: 178.797  Volume: 262.625
  Hydrophobic surface: 312.632  Hydrophilic surface: 162.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03150674
PUBCHEM-ZINC04668562