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ENAMINE-ZINC06609457

 MMsINC code: MMs01686027
Type: Ionized
Formula: C16H18F2N3O2S+
SMILES:   s1cc(nc1NC(=O)C([NH+]1CCOCC1)C)-c1cc(F)c(F)cc1
InChI:   InChI=1/C16H17F2N3O2S/c1-10(21-4-6-23-7-5-21)15(22)20-16-19-14(9-24-16)11-2-3-12(17)13(18)8-11/h2-3,8-10H,4-7H2,1H3,(H,19,20,22)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=73.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.401 g/mol  logS: -4.53567  SlogP: 1.3304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348608  Sterimol/B1: 2.34633  Sterimol/B2: 2.49467  Sterimol/B3: 4.5308
  Sterimol/B4: 5.93551  Sterimol/L: 18.6023 
 
 Surface and Volume Properties
  Accessible surface: 584.674  Positive charged surface: 356.714  Negative charged surface: 227.959  Volume: 311.625
  Hydrophobic surface: 483.162  Hydrophilic surface: 101.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01686026
ENAMINE-ZINC06609457