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ASINEX-ZINC04971386

 MMsINC code: MMs00418984
Type: Neutral
Formula: C16H15FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NCC
InChI:   InChI=1/C16H15FN2OS/c1-2-18-16(20)14-9-15-13(7-8-21-15)19(14)10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=32.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.373 g/mol  logS: -3.88048  SlogP: 3.9063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910719  Sterimol/B1: 2.93508  Sterimol/B2: 4.17253  Sterimol/B3: 5.35068
  Sterimol/B4: 6.64287  Sterimol/L: 13.7099 
 
 Surface and Volume Properties
  Accessible surface: 512.899  Positive charged surface: 271.007  Negative charged surface: 241.892  Volume: 278.875
  Hydrophobic surface: 448.225  Hydrophilic surface: 64.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.