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PUBCHEM-ZINC01016892

 MMsINC code: MMs02757595
Type: Neutral
Formula: C14H12FN3OS
SMILES:   S(Cc1ccc(F)cc1)C=1NC(=O)C(C#N)=C(N=1)CC
InChI:   InChI=1/C14H12FN3OS/c1-2-12-11(7-16)13(19)18-14(17-12)20-8-9-3-5-10(15)6-4-9/h3-6H,2,8H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=9.90283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -4.67221  SlogP: 2.99878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720886  Sterimol/B1: 2.45942  Sterimol/B2: 3.13331  Sterimol/B3: 3.98572
  Sterimol/B4: 7.22596  Sterimol/L: 16.575 
 
 Surface and Volume Properties
  Accessible surface: 511.133  Positive charged surface: 262.091  Negative charged surface: 249.042  Volume: 259.75
  Hydrophobic surface: 303.234  Hydrophilic surface: 207.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.