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ENAMINE-ZINC03367889

 MMsINC code: MMs01399767
Type: Neutral
Formula: C13H13NO2S
SMILES:   s1cccc1COC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C13H13NO2S/c1-10-4-6-11(7-5-10)14-13(15)16-9-12-3-2-8-17-12/h2-8H,9H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=34.7791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -3.71228  SlogP: 4.07162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263644  Sterimol/B1: 3.02509  Sterimol/B2: 3.19508  Sterimol/B3: 3.51983
  Sterimol/B4: 4.48599  Sterimol/L: 16.8427 
 
 Surface and Volume Properties
  Accessible surface: 489.86  Positive charged surface: 264.837  Negative charged surface: 225.023  Volume: 235.375
  Hydrophobic surface: 424.26  Hydrophilic surface: 65.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.