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CHEMBRIDGE-ZINC01054496

 MMsINC code: MMs00654111
Type: Neutral
Formula: C17H19FN2OS
SMILES:   s1c(ccc1C(=O)N1CCN(CC1)c1ccc(F)cc1)CC
InChI:   InChI=1/C17H19FN2OS/c1-2-15-7-8-16(22-15)17(21)20-11-9-19(10-12-20)14-5-3-13(18)4-6-14/h3-8H,2,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.416 g/mol  logS: -3.91242  SlogP: 3.41197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533911  Sterimol/B1: 2.46568  Sterimol/B2: 2.79713  Sterimol/B3: 3.87758
  Sterimol/B4: 7.50543  Sterimol/L: 16.3209 
 
 Surface and Volume Properties
  Accessible surface: 552.74  Positive charged surface: 346.602  Negative charged surface: 206.138  Volume: 297.5
  Hydrophobic surface: 481.976  Hydrophilic surface: 70.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.