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ASINEX-ZINC00029127

 MMsINC code: MMs00059655
Type: Neutral
Formula: C17H19FN2OS
SMILES:   s1c(cnc1NC(=O)C1CCCCC1)Cc1ccc(F)cc1
InChI:   InChI=1/C17H19FN2OS/c18-14-8-6-12(7-9-14)10-15-11-19-17(22-15)20-16(21)13-4-2-1-3-5-13/h6-9,11,13H,1-5,10H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=41.0558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.416 g/mol  logS: -5.16369  SlogP: 4.39177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063798  Sterimol/B1: 3.09305  Sterimol/B2: 3.42929  Sterimol/B3: 4.86154
  Sterimol/B4: 5.10639  Sterimol/L: 16.7374 
 
 Surface and Volume Properties
  Accessible surface: 563.802  Positive charged surface: 364.968  Negative charged surface: 198.834  Volume: 301.75
  Hydrophobic surface: 508.228  Hydrophilic surface: 55.574
 
 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.