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ASINEX-ZINC01364395

 MMsINC code: MMs00248045
Type: Neutral
Formula: C17H17FN4O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnc(n1CCC)-c1occc1
InChI:   InChI=1/C17H17FN4O2S/c1-2-9-22-16(14-8-5-10-24-14)20-21-17(22)25-11-15(23)19-13-7-4-3-6-12(13)18/h3-8,10H,2,9,11H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=60.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -6.57403  SlogP: 4.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126452  Sterimol/B1: 2.13588  Sterimol/B2: 2.70603  Sterimol/B3: 2.84598
  Sterimol/B4: 8.3629  Sterimol/L: 19.4803 
 
 Surface and Volume Properties
  Accessible surface: 616.739  Positive charged surface: 341.863  Negative charged surface: 274.876  Volume: 322.875
  Hydrophobic surface: 487.754  Hydrophilic surface: 128.985
 
 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.