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ENAMINE-ZINC03289812

 MMsINC code: MMs01352687
Type: Neutral
Formula: C17H15NO2S
SMILES:   S(CCC(OCc1ccc(cc1)C#N)=O)c1ccccc1
InChI:   InChI=1/C17H15NO2S/c18-12-14-6-8-15(9-7-14)13-20-17(19)10-11-21-16-4-2-1-3-5-16/h1-9H,10-11,13H2

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Potential Energy
Epot(MMFF94)=48.5444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.378 g/mol  logS: -4.8152  SlogP: 4.05028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.031048  Sterimol/B1: 3.27011  Sterimol/B2: 3.62913  Sterimol/B3: 3.63107
  Sterimol/B4: 4.63023  Sterimol/L: 20.6309 
 
 Surface and Volume Properties
  Accessible surface: 585.341  Positive charged surface: 308.699  Negative charged surface: 276.643  Volume: 287.25
  Hydrophobic surface: 430.286  Hydrophilic surface: 155.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.