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MAYBRIDGE-ZINC00089191

 MMsINC code: MMs02129887
Type: Neutral
Formula: C18H26N3OS+
SMILES:   s1cc([n+](CC)c1Nc1ccc(N2CC(OC(C2)C)C)cc1)C
InChI:   InChI=1/C18H25N3OS/c1-5-21-13(2)12-23-18(21)19-16-6-8-17(9-7-16)20-10-14(3)22-15(4)11-20/h6-9,12,14-15H,5,10-11H2,1-4H3/p+1/t14-,15+

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Potential Energy
Epot(MMFF94)=155.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.492 g/mol  logS: -3.8601  SlogP: 3.98752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667824  Sterimol/B1: 2.06141  Sterimol/B2: 3.99791  Sterimol/B3: 5.07583
  Sterimol/B4: 5.74565  Sterimol/L: 17.0396 
 
 Surface and Volume Properties
  Accessible surface: 601.32  Positive charged surface: 406.946  Negative charged surface: 194.373  Volume: 335.25
  Hydrophobic surface: 494.453  Hydrophilic surface: 106.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.