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ASINEX-ZINC00415869

 MMsINC code: MMs00131267
Type: Neutral
Formula: C15H16FN3O2S
SMILES:   S(CC(=O)NC1CCCC1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C15H16FN3O2S/c16-11-7-5-10(6-8-11)14-18-19-15(21-14)22-9-13(20)17-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,17,20)

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Potential Energy
Epot(MMFF94)=47.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -6.39852  SlogP: 3.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179296  Sterimol/B1: 2.4274  Sterimol/B2: 3.10944  Sterimol/B3: 3.64506
  Sterimol/B4: 4.84513  Sterimol/L: 20.1904 
 
 Surface and Volume Properties
  Accessible surface: 568.179  Positive charged surface: 326.641  Negative charged surface: 241.537  Volume: 287.125
  Hydrophobic surface: 423.777  Hydrophilic surface: 144.402
 
 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.