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ENAMINE-ZINC02630884

 MMsINC code: MMs01262122
Type: Neutral
Formula: C14H16FN3O2S
SMILES:   S1\C(\NC(=O)C1CC(=O)Nc1ccccc1F)=N\CCC
InChI:   InChI=1/C14H16FN3O2S/c1-2-7-16-14-18-13(20)11(21-14)8-12(19)17-10-6-4-3-5-9(10)15/h3-6,11H,2,7-8H2,1H3,(H,17,19)(H,16,18,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=31.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.14418  SlogP: 2.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049023  Sterimol/B1: 3.13049  Sterimol/B2: 3.69329  Sterimol/B3: 3.90123
  Sterimol/B4: 5.23269  Sterimol/L: 18.3965 
 
 Surface and Volume Properties
  Accessible surface: 557.555  Positive charged surface: 325.313  Negative charged surface: 232.242  Volume: 274.875
  Hydrophobic surface: 377.212  Hydrophilic surface: 180.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.