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ENAMINE-ZINC03310144

 MMsINC code: MMs01363364
Type: Ionized
Formula: C18H26N3OS+
SMILES:   s1c2c(nc1CCCC(=O)N(C)C1CC[NH+](CC1)C)cccc2
InChI:   InChI=1/C18H25N3OS/c1-20-12-10-14(11-13-20)21(2)18(22)9-5-8-17-19-15-6-3-4-7-16(15)23-17/h3-4,6-7,14H,5,8-13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=31.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.492 g/mol  logS: -2.51299  SlogP: 1.75447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450836  Sterimol/B1: 2.3151  Sterimol/B2: 3.82404  Sterimol/B3: 4.00585
  Sterimol/B4: 6.01394  Sterimol/L: 20.2258 
 
 Surface and Volume Properties
  Accessible surface: 630.971  Positive charged surface: 470.438  Negative charged surface: 160.533  Volume: 337.625
  Hydrophobic surface: 533.633  Hydrophilic surface: 97.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01363363
ENAMINE-ZINC03310144