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OTAVA-ZINC00514226

 MMsINC code: MMs02555293
Type: Neutral
Formula: C16H19NO2S
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C16H19NO2S/c1-11-5-7-15(8-6-11)20(18,19)17-16-13(3)9-12(2)10-14(16)4/h5-10,17H,1-4H3

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Potential Energy
Epot(MMFF94)=58.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -4.3155  SlogP: 3.72108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189457  Sterimol/B1: 3.03337  Sterimol/B2: 3.46042  Sterimol/B3: 5.12769
  Sterimol/B4: 7.06965  Sterimol/L: 13.1044 
 
 Surface and Volume Properties
  Accessible surface: 501.303  Positive charged surface: 296.575  Negative charged surface: 204.728  Volume: 281.375
  Hydrophobic surface: 433.34  Hydrophilic surface: 67.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.