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PHARMEK-ZINC01249839

 MMsINC code: MMs02619067
Type: Neutral
Formula: C19H23N3OS
SMILES:   S=C(Nc1ccccc1)N1CCCOC1c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H23N3OS/c1-21(2)17-11-9-15(10-12-17)18-22(13-6-14-23-18)19(24)20-16-7-4-3-5-8-16/h3-5,7-12,18H,6,13-14H2,1-2H3,(H,20,24)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=235.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -4.84507  SlogP: 3.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127224  Sterimol/B1: 2.5215  Sterimol/B2: 3.89684  Sterimol/B3: 5.44596
  Sterimol/B4: 6.91642  Sterimol/L: 15.6978 
 
 Surface and Volume Properties
  Accessible surface: 578.018  Positive charged surface: 423.691  Negative charged surface: 154.327  Volume: 334.875
  Hydrophobic surface: 524.541  Hydrophilic surface: 53.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.