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ENAMINE-ZINC04666638

 MMsINC code: MMs01550939
Type: Neutral
Formula: C13H13NO2S
SMILES:   s1cccc1CC(=O)Nc1ccc(cc1O)C
InChI:   InChI=1/C13H13NO2S/c1-9-4-5-11(12(15)7-9)14-13(16)8-10-3-2-6-17-10/h2-7,15H,8H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=63.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -3.33498  SlogP: 2.94329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456494  Sterimol/B1: 2.61752  Sterimol/B2: 3.01259  Sterimol/B3: 3.90154
  Sterimol/B4: 5.82639  Sterimol/L: 14.6904 
 
 Surface and Volume Properties
  Accessible surface: 477.343  Positive charged surface: 270.206  Negative charged surface: 207.136  Volume: 232.5
  Hydrophobic surface: 395.639  Hydrophilic surface: 81.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.