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ENAMINE-ZINC03249975

 MMsINC code: MMs01330082
Type: Ionized
Formula: C14H20N3OS+
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)C[NH+](C)C)C
InChI:   InChI=1/C14H19N3OS/c1-8-4-5-9-10(6-8)19-14-12(9)13(18)15-11(16-14)7-17(2)3/h8H,4-7H2,1-3H3,(H,15,16,18)/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=25.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.4 g/mol  logS: -3.63399  SlogP: 0.79074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457957  Sterimol/B1: 2.99458  Sterimol/B2: 3.17235  Sterimol/B3: 3.47404
  Sterimol/B4: 5.8227  Sterimol/L: 16.1259 
 
 Surface and Volume Properties
  Accessible surface: 513.674  Positive charged surface: 397.804  Negative charged surface: 115.869  Volume: 269.375
  Hydrophobic surface: 363.551  Hydrophilic surface: 150.123
 
 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:


MMs01330081
ENAMINE-ZINC03249975