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IFLAB-ZINC04119918

 MMsINC code: MMs02017598
Type: Neutral
Formula: C16H19FN2OS
SMILES:   S(Cc1ccc(F)cc1)C1=NCCN1C(=O)C1CCCC1
InChI:   InChI=1/C16H19FN2OS/c17-14-7-5-12(6-8-14)11-21-16-18-9-10-19(16)15(20)13-3-1-2-4-13/h5-8,13H,1-4,9-11H2

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Potential Energy
Epot(MMFF94)=43.8224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.405 g/mol  logS: -4.73806  SlogP: 3.7137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725712  Sterimol/B1: 2.47263  Sterimol/B2: 4.25293  Sterimol/B3: 4.8293
  Sterimol/B4: 5.82776  Sterimol/L: 16.3291 
 
 Surface and Volume Properties
  Accessible surface: 556.622  Positive charged surface: 371.215  Negative charged surface: 185.407  Volume: 289.25
  Hydrophobic surface: 491.56  Hydrophilic surface: 65.062
 
 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.