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ASINEX-ZINC04657260

 MMsINC code: MMs00357874
Type: Neutral
Formula: C15H14F3N3O2S
SMILES:   S(CCC(=O)NCC=C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C15H14F3N3O2S/c1-2-6-19-13(22)5-8-24-14-20-10(11-4-3-7-23-11)9-12(21-14)15(16,17)18/h2-4,7,9H,1,5-6,8H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.356 g/mol  logS: -5.6337  SlogP: 3.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121229  Sterimol/B1: 2.24925  Sterimol/B2: 3.52656  Sterimol/B3: 4.07425
  Sterimol/B4: 5.67099  Sterimol/L: 20.5951 
 
 Surface and Volume Properties
  Accessible surface: 610.341  Positive charged surface: 293.573  Negative charged surface: 316.768  Volume: 299.625
  Hydrophobic surface: 327.168  Hydrophilic surface: 283.173
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.