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ASINEX-ZINC04968666

 MMsINC code: MMs00417729
Type: Ionized
Formula: C12H21N4OS+
SMILES:   s1c(cnc1NC(=O)C(N1CC[NH+](CC1)C)C)C
InChI:   InChI=1/C12H20N4OS/c1-9-8-13-12(18-9)14-11(17)10(2)16-6-4-15(3)5-7-16/h8,10H,4-7H2,1-3H3,(H,13,14,17)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=57.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.393 g/mol  logS: -1.61917  SlogP: -0.39118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607098  Sterimol/B1: 2.97759  Sterimol/B2: 3.54829  Sterimol/B3: 4.06801
  Sterimol/B4: 4.6798  Sterimol/L: 16.8771 
 
 Surface and Volume Properties
  Accessible surface: 517.483  Positive charged surface: 399.812  Negative charged surface: 117.671  Volume: 268.125
  Hydrophobic surface: 394.7  Hydrophilic surface: 122.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00417728
ASINEX-ZINC04968666