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ASINEX-ZINC04968691

 MMsINC code: MMs00417769
Type: Ionized
Formula: C12H21N4OS+
SMILES:   s1c(cnc1NC(=O)CN1CC[NH+](CC1)CC)C
InChI:   InChI=1/C12H20N4OS/c1-3-15-4-6-16(7-5-15)9-11(17)14-12-13-8-10(2)18-12/h8H,3-7,9H2,1-2H3,(H,13,14,17)/p+1

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Potential Energy
Epot(MMFF94)=54.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.393 g/mol  logS: -1.61917  SlogP: -0.38958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437761  Sterimol/B1: 2.30301  Sterimol/B2: 2.78594  Sterimol/B3: 3.98524
  Sterimol/B4: 6.37617  Sterimol/L: 17.163 
 
 Surface and Volume Properties
  Accessible surface: 526.582  Positive charged surface: 396.04  Negative charged surface: 130.542  Volume: 265.875
  Hydrophobic surface: 410.679  Hydrophilic surface: 115.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00417768
ASINEX-ZINC04968691