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ASINEX-ZINC04968738

 MMsINC code: MMs00417820
Type: Ionized
Formula: C13H23N4OS+
SMILES:   s1c(cnc1NC(=O)C(N1CC[NH+](CC1)CC)C)C
InChI:   InChI=1/C13H22N4OS/c1-4-16-5-7-17(8-6-16)11(3)12(18)15-13-14-9-10(2)19-13/h9,11H,4-8H2,1-3H3,(H,14,15,18)/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.42 g/mol  logS: -1.94638  SlogP: -0.00108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558613  Sterimol/B1: 2.94283  Sterimol/B2: 3.27669  Sterimol/B3: 4.10576
  Sterimol/B4: 5.46388  Sterimol/L: 18.0194 
 
 Surface and Volume Properties
  Accessible surface: 547.801  Positive charged surface: 407.098  Negative charged surface: 140.703  Volume: 285.125
  Hydrophobic surface: 422.139  Hydrophilic surface: 125.662
 
 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:


MMs00417819
ASINEX-ZINC04968738