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IFLAB-ZINC04139292

 MMsINC code: MMs02021551
Type: Neutral
Formula: C19H24N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C19H24N2O2S/c1-14-5-7-16(8-6-14)19(22)20-15(2)18(17-4-3-13-24-17)21-9-11-23-12-10-21/h3-8,13,15,18H,9-12H2,1-2H3,(H,20,22)/t15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=103.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -4.09608  SlogP: 3.34382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601164  Sterimol/B1: 2.93894  Sterimol/B2: 4.20358  Sterimol/B3: 4.76524
  Sterimol/B4: 5.7568  Sterimol/L: 16.8446 
 
 Surface and Volume Properties
  Accessible surface: 593.337  Positive charged surface: 378.575  Negative charged surface: 214.762  Volume: 339.25
  Hydrophobic surface: 532.907  Hydrophilic surface: 60.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021552
IFLAB-ZINC04139292