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IBS-ZINC02407621

 MMsINC code: MMs01854115
Type: Neutral
Formula: C20H16FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1F)C)-c1ccccc1C
InChI:   InChI=1/C20H16FN3OS/c1-12-7-3-6-10-17(12)24-20-14(13(2)23-24)11-18(26-20)19(25)22-16-9-5-4-8-15(16)21/h3-11H,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=122.305 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: 0.0390743  Sterimol/B1: 2.40361  Sterimol/B2: 4.91654  Sterimol/B3: 5.62679
  Sterimol/B4: 5.74823  Sterimol/L: 17.6822 
 
 Surface and Volume Properties
  Accessible surface: 610.947  Positive charged surface: 306.5  Negative charged surface: 298.794  Volume: 333.125
  Hydrophobic surface: 565.375  Hydrophilic surface: 45.572
 
 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.