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PUBCHEM-ZINC04668560

 MMsINC code: MMs03150671
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-/m0/s1

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Potential Energy
Epot(MMFF94)=20.4304 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: 0.157823  Sterimol/B1: 3.39252  Sterimol/B2: 4.09698  Sterimol/B3: 4.14041
  Sterimol/B4: 5.67618  Sterimol/L: 14.4711 
 
 Surface and Volume Properties
  Accessible surface: 485.54  Positive charged surface: 279.411  Negative charged surface: 206.128  Volume: 264
  Hydrophobic surface: 295.487  Hydrophilic surface: 190.053
 
 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


MMs03150672
PUBCHEM-ZINC04668560