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IFLAB-ZINC04120496

 MMsINC code: MMs02018093
Type: Neutral
Formula: C14H15FN2OS
SMILES:   S(Cc1ccccc1F)C1=NCCN1C(=O)C1CC1
InChI:   InChI=1/C14H15FN2OS/c15-12-4-2-1-3-11(12)9-19-14-16-7-8-17(14)13(18)10-5-6-10/h1-4,10H,5-9H2

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Potential Energy
Epot(MMFF94)=40.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.351 g/mol  logS: -3.70762  SlogP: 2.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756107  Sterimol/B1: 2.42495  Sterimol/B2: 3.92214  Sterimol/B3: 5.076
  Sterimol/B4: 5.82918  Sterimol/L: 15.2713 
 
 Surface and Volume Properties
  Accessible surface: 512.905  Positive charged surface: 320.336  Negative charged surface: 192.569  Volume: 259.5
  Hydrophobic surface: 404.88  Hydrophilic surface: 108.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.