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PUBCHEM-ZINC04673431

 MMsINC code: MMs03151938
Type: Neutral
Formula: C15H23NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C15H23NO4S/c1-5-20-15(17)14(10-11(2)3)16-21(18,19)13-8-6-12(4)7-9-13/h6-9,11,14,16H,5,10H2,1-4H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=35.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.418 g/mol  logS: -3.99158  SlogP: 2.25112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211536  Sterimol/B1: 2.46292  Sterimol/B2: 4.15235  Sterimol/B3: 4.65129
  Sterimol/B4: 8.3799  Sterimol/L: 13.8177 
 
 Surface and Volume Properties
  Accessible surface: 560.085  Positive charged surface: 345.73  Negative charged surface: 214.355  Volume: 300.125
  Hydrophobic surface: 404.078  Hydrophilic surface: 156.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.