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ASINEX-ZINC01350945

 MMsINC code: MMs00242913
Type: Neutral
Formula: C16H18FN3OS
SMILES:   s1ccnc1N1CCC(CC1)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C16H18FN3OS/c17-14-3-1-12(2-4-14)11-19-15(21)13-5-8-20(9-6-13)16-18-7-10-22-16/h1-4,7,10,13H,5-6,8-9,11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=71.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -3.32797  SlogP: 3.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499621  Sterimol/B1: 2.8059  Sterimol/B2: 3.91306  Sterimol/B3: 4.44391
  Sterimol/B4: 4.70436  Sterimol/L: 18.0532 
 
 Surface and Volume Properties
  Accessible surface: 558.297  Positive charged surface: 351.38  Negative charged surface: 206.917  Volume: 296.125
  Hydrophobic surface: 485.439  Hydrophilic surface: 72.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.