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PUBCHEM-ZINC06791251

 MMsINC code: MMs03859951
Type: Neutral
Formula: C15H17NS
SMILES:   s1cccc1\C=N/c1ccccc1C(CC)C
InChI:   InChI=1/C15H17NS/c1-3-12(2)14-8-4-5-9-15(14)16-11-13-7-6-10-17-13/h4-12H,3H2,1-2H3/b16-11-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=100.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -4.82242  SlogP: 5.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221753  Sterimol/B1: 2.19418  Sterimol/B2: 3.20461  Sterimol/B3: 4.77783
  Sterimol/B4: 7.34427  Sterimol/L: 11.8972 
 
 Surface and Volume Properties
  Accessible surface: 455.997  Positive charged surface: 285.816  Negative charged surface: 170.181  Volume: 249.5
  Hydrophobic surface: 389.201  Hydrophilic surface: 66.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.