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ENAMINE-ZINC05695595

 MMsINC code: MMs01634778
Type: Ionized
Formula: C19H28N3OS+
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)C[NH+](C)C1CCCCC1)C
InChI:   InChI=1/C19H27N3OS/c1-12-8-9-14-15(10-12)24-19-17(14)18(23)20-16(21-19)11-22(2)13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,20,21,23)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=33.3461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.519 g/mol  logS: -5.10513  SlogP: 2.49364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581894  Sterimol/B1: 2.55466  Sterimol/B2: 3.89931  Sterimol/B3: 4.17475
  Sterimol/B4: 6.68469  Sterimol/L: 18.2072 
 
 Surface and Volume Properties
  Accessible surface: 614.82  Positive charged surface: 470.001  Negative charged surface: 144.819  Volume: 347
  Hydrophobic surface: 499.869  Hydrophilic surface: 114.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01634777
ENAMINE-ZINC05695595