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ASINEX-ZINC04970949

 MMsINC code: MMs00418739
Type: Neutral
Formula: C18H20N2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)NC(CC)C
InChI:   InChI=1/C18H20N2OS/c1-3-13(2)19-18(21)16-11-17-15(9-10-22-17)20(16)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -4.11448  SlogP: 4.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147355  Sterimol/B1: 2.29176  Sterimol/B2: 4.9618  Sterimol/B3: 5.99873
  Sterimol/B4: 6.96103  Sterimol/L: 13.371 
 
 Surface and Volume Properties
  Accessible surface: 557.078  Positive charged surface: 309.806  Negative charged surface: 247.273  Volume: 312
  Hydrophobic surface: 486.114  Hydrophilic surface: 70.964
 
 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.