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ASINEX-ZINC06678365

 MMsINC code: MMs00442564
Type: Neutral
Formula: C15H14F3N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1ccccc1C(F)(F)F)C
InChI:   InChI=1/C15H14F3N3OS/c1-7-11-12(9-5-3-4-6-10(9)15(16,17)18)23-8(2)14(22)19-13(11)21-20-7/h3-6,8,12H,1-2H3,(H2,19,20,21,22)/t8-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.357 g/mol  logS: -4.9136  SlogP: 4.30712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227406  Sterimol/B1: 2.81674  Sterimol/B2: 3.28481  Sterimol/B3: 5.34001
  Sterimol/B4: 6.18715  Sterimol/L: 12.9128 
 
 Surface and Volume Properties
  Accessible surface: 473.114  Positive charged surface: 226.65  Negative charged surface: 246.465  Volume: 273.375
  Hydrophobic surface: 240.015  Hydrophilic surface: 233.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.