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ASINEX-ZINC01324273

 MMsINC code: MMs00234550
Type: Neutral
Formula: C18H19FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NC(CC)C
InChI:   InChI=1/C18H19FN2OS/c1-3-12(2)20-18(22)16-10-17-15(8-9-23-17)21(16)11-13-4-6-14(19)7-5-13/h4-10,12H,3,11H2,1-2H3,(H,20,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=36.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.427 g/mol  logS: -4.40946  SlogP: 4.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148015  Sterimol/B1: 2.29261  Sterimol/B2: 5.14968  Sterimol/B3: 5.99137
  Sterimol/B4: 6.99061  Sterimol/L: 13.3812 
 
 Surface and Volume Properties
  Accessible surface: 564.115  Positive charged surface: 301.991  Negative charged surface: 262.125  Volume: 314
  Hydrophobic surface: 491.162  Hydrophilic surface: 72.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.