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IBS-ZINC05024120

 MMsINC code: MMs01912095
Type: Neutral
Formula: C19H13F2N3OS
SMILES:   s1cc(nc1/C(=C/Nc1cc(F)c(F)cc1)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C19H13F2N3OS/c1-25-15-5-2-12(3-6-15)18-11-26-19(24-18)13(9-22)10-23-14-4-7-16(20)17(21)8-14/h2-8,10-11,23H,1H3/b13-10-

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Potential Energy
Epot(MMFF94)=96.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.395 g/mol  logS: -5.34574  SlogP: 5.07348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00447228  Sterimol/B1: 2.31676  Sterimol/B2: 2.42596  Sterimol/B3: 4.11083
  Sterimol/B4: 8.73146  Sterimol/L: 16.2679 
 
 Surface and Volume Properties
  Accessible surface: 594.715  Positive charged surface: 272.812  Negative charged surface: 321.903  Volume: 325.125
  Hydrophobic surface: 496.889  Hydrophilic surface: 97.826
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.