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MAYBRIDGE-ZINC00082899

 MMsINC code: MMs02129197
Type: Neutral
Formula: C14H9F4N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(F)cc1)C(F)(F)F)C
InChI:   InChI=1/C14H9F4N3OS/c1-21-13-9(11(20-21)14(16,17)18)6-10(23-13)12(22)19-8-4-2-7(15)3-5-8/h2-6H,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=97.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.304 g/mol  logS: -5.60722  SlogP: 4.7157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183976  Sterimol/B1: 2.19435  Sterimol/B2: 2.54284  Sterimol/B3: 3.45823
  Sterimol/B4: 7.32921  Sterimol/L: 16.0418 
 
 Surface and Volume Properties
  Accessible surface: 520.553  Positive charged surface: 219.166  Negative charged surface: 296.353  Volume: 265.375
  Hydrophobic surface: 359.406  Hydrophilic surface: 161.147
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.