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ASINEX-ZINC00178131

 MMsINC code: MMs00085432
Type: Neutral
Formula: C14H13FN2OS
SMILES:   S(CC)C=1NC(=O)CC(C=1C#N)c1ccc(F)cc1
InChI:   InChI=1/C14H13FN2OS/c1-2-19-14-12(8-16)11(7-13(18)17-14)9-3-5-10(15)6-4-9/h3-6,11H,2,7H2,1H3,(H,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.335 g/mol  logS: -4.12616  SlogP: 2.91748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177466  Sterimol/B1: 3.72603  Sterimol/B2: 4.41824  Sterimol/B3: 5.00867
  Sterimol/B4: 5.456  Sterimol/L: 13.7181 
 
 Surface and Volume Properties
  Accessible surface: 480.37  Positive charged surface: 245.185  Negative charged surface: 235.185  Volume: 248.625
  Hydrophobic surface: 314.457  Hydrophilic surface: 165.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.