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ENAMINE-ZINC02644492

 MMsINC code: MMs01271113
Type: Neutral
Formula: C17H21NO2S
SMILES:   s1ccc(C)c1C(=O)Nc1cc(ccc1OC)C(C)(C)C
InChI:   InChI=1/C17H21NO2S/c1-11-8-9-21-15(11)16(19)18-13-10-12(17(2,3)4)6-7-14(13)20-5/h6-10H,1-5H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=93.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -5.39197  SlogP: 4.61492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663775  Sterimol/B1: 2.60623  Sterimol/B2: 2.61976  Sterimol/B3: 4.54581
  Sterimol/B4: 9.15358  Sterimol/L: 14.7908 
 
 Surface and Volume Properties
  Accessible surface: 555.166  Positive charged surface: 349.382  Negative charged surface: 205.784  Volume: 301.875
  Hydrophobic surface: 474.389  Hydrophilic surface: 80.777
 
 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.