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IBS-ZINC02414246

 MMsINC code: MMs01856266
Type: Neutral
Formula: C20H16FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(F)cc1)C)-c1ccccc1C
InChI:   InChI=1/C20H16FN3OS/c1-12-5-3-4-6-17(12)24-20-16(13(2)23-24)11-18(26-20)19(25)22-15-9-7-14(21)8-10-15/h3-11H,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=114.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.432 g/mol  logS: -6.69547  SlogP: 5.09524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416126  Sterimol/B1: 2.31862  Sterimol/B2: 4.9009  Sterimol/B3: 5.62877
  Sterimol/B4: 5.74627  Sterimol/L: 17.9788 
 
 Surface and Volume Properties
  Accessible surface: 616.381  Positive charged surface: 307.802  Negative charged surface: 302.997  Volume: 335.25
  Hydrophobic surface: 568.092  Hydrophilic surface: 48.289
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.