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IFLAB-ZINC04120420

 MMsINC code: MMs02018044
Type: Neutral
Formula: C17H19F3N2OS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C1=NCCN1C(=O)C1CCCC1
InChI:   InChI=1/C17H19F3N2OS/c18-17(19,20)14-7-3-4-12(10-14)11-24-16-21-8-9-22(16)15(23)13-5-1-2-6-13/h3-4,7,10,13H,1-2,5-6,8-9,11H2

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Potential Energy
Epot(MMFF94)=59.2848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.412 g/mol  logS: -5.49963  SlogP: 4.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831214  Sterimol/B1: 2.49894  Sterimol/B2: 4.25053  Sterimol/B3: 6.10208
  Sterimol/B4: 6.13296  Sterimol/L: 16.9597 
 
 Surface and Volume Properties
  Accessible surface: 597.196  Positive charged surface: 353.373  Negative charged surface: 243.823  Volume: 315
  Hydrophobic surface: 429.723  Hydrophilic surface: 167.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.