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ENAMINE-ZINC03554550

 MMsINC code: MMs01505701
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2c(nc1CCCC(=O)NCc1ccc(cc1)C)cccc2
InChI:   InChI=1/C19H20N2OS/c1-14-9-11-15(12-10-14)13-20-18(22)7-4-8-19-21-16-5-2-3-6-17(16)23-19/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=42.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -4.43492  SlogP: 4.51019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276752  Sterimol/B1: 2.96792  Sterimol/B2: 3.92352  Sterimol/B3: 4.06444
  Sterimol/B4: 4.11139  Sterimol/L: 21.5703 
 
 Surface and Volume Properties
  Accessible surface: 633.563  Positive charged surface: 383.078  Negative charged surface: 250.484  Volume: 321.5
  Hydrophobic surface: 559.285  Hydrophilic surface: 74.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.