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ASINEX-ZINC04968597

 MMsINC code: MMs00417607
Type: Ionized
Formula: C13H22N3OS+
SMILES:   s1c(cnc1NC(=O)C([NH+]1CCC(CC1)C)C)C
InChI:   InChI=1/C13H21N3OS/c1-9-4-6-16(7-5-9)11(3)12(17)15-13-14-8-10(2)18-13/h8-9,11H,4-7H2,1-3H3,(H,14,15,17)/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=24.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.405 g/mol  logS: -2.84181  SlogP: 1.09332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551091  Sterimol/B1: 3.42433  Sterimol/B2: 3.43299  Sterimol/B3: 3.61301
  Sterimol/B4: 4.93727  Sterimol/L: 16.8963 
 
 Surface and Volume Properties
  Accessible surface: 522.379  Positive charged surface: 374.975  Negative charged surface: 147.404  Volume: 269
  Hydrophobic surface: 413.903  Hydrophilic surface: 108.476
 
 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:


MMs00417606
ASINEX-ZINC04968597