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PUBCHEM-ZINC01006433

 MMsINC code: MMs02755322
Type: Neutral
Formula: C16H21NO2S
SMILES:   S(=O)(=O)(NC(CC(C)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H21NO2S/c1-12(2)10-13(3)17-20(18,19)16-9-8-14-6-4-5-7-15(14)11-16/h4-9,11-13,17H,10H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=28.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.415 g/mol  logS: -4.98737  SlogP: 3.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931311  Sterimol/B1: 3.57582  Sterimol/B2: 4.43336  Sterimol/B3: 4.47113
  Sterimol/B4: 4.72521  Sterimol/L: 15.6581 
 
 Surface and Volume Properties
  Accessible surface: 520.249  Positive charged surface: 298.957  Negative charged surface: 212.768  Volume: 287.125
  Hydrophobic surface: 397.128  Hydrophilic surface: 123.121
 
 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.