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ENAMINE-ZINC06552114

 MMsINC code: MMs01671972
Type: Neutral
Formula: C17H22FN3OS
SMILES:   s1cc(nc1-c1ccc(F)cc1)CN(CC(=O)NC(C)C)CC
InChI:   InChI=1/C17H22FN3OS/c1-4-21(10-16(22)19-12(2)3)9-15-11-23-17(20-15)13-5-7-14(18)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=77.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -4.41372  SlogP: 3.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864398  Sterimol/B1: 2.04656  Sterimol/B2: 2.49316  Sterimol/B3: 5.52393
  Sterimol/B4: 8.53426  Sterimol/L: 16.6529 
 
 Surface and Volume Properties
  Accessible surface: 617.825  Positive charged surface: 376.81  Negative charged surface: 241.015  Volume: 324.75
  Hydrophobic surface: 504.006  Hydrophilic surface: 113.819
 
 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


MMs01671973
ENAMINE-ZINC06552114