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IFLAB-ZINC04063647

 MMsINC code: MMs02011629
Type: Neutral
Formula: C19H14FN3OS
SMILES:   s1cc(nc1/C(=C\Nc1cc(OC)ccc1)/C#N)-c1ccc(F)cc1
InChI:   InChI=1/C19H14FN3OS/c1-24-17-4-2-3-16(9-17)22-11-14(10-21)19-23-18(12-25-19)13-5-7-15(20)8-6-13/h2-9,11-12,22H,1H3/b14-11-

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Potential Energy
Epot(MMFF94)=93.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.405 g/mol  logS: -5.05076  SlogP: 4.93438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00748837  Sterimol/B1: 2.30639  Sterimol/B2: 2.70356  Sterimol/B3: 3.33722
  Sterimol/B4: 10.9117  Sterimol/L: 14.0927 
 
 Surface and Volume Properties
  Accessible surface: 588.083  Positive charged surface: 283.136  Negative charged surface: 304.947  Volume: 322.125
  Hydrophobic surface: 490.001  Hydrophilic surface: 98.082
 
 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.