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ENAMINE-ZINC05680670

 MMsINC code: MMs01632421
Type: Neutral
Formula: C19H18N2O2S
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C19H18N2O2S/c1-23-17-9-7-14(8-10-17)12-20-18(22)11-16-13-24-19(21-16)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=75.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -5.11897  SlogP: 3.94397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289607  Sterimol/B1: 2.62601  Sterimol/B2: 3.79915  Sterimol/B3: 4.34051
  Sterimol/B4: 6.71977  Sterimol/L: 20.468 
 
 Surface and Volume Properties
  Accessible surface: 628.347  Positive charged surface: 385.045  Negative charged surface: 243.301  Volume: 328.375
  Hydrophobic surface: 560.261  Hydrophilic surface: 68.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.