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ASINEX-ZINC00779506

 MMsINC code: MMs00159353
Type: Ionized
Formula: C20H26N5O2S+
SMILES:   s1c2c(ncnc2NCC[NH+]2CCOCC2)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C20H25N5O2S/c1-20(2)10-15-13(11-27-20)9-14-16-17(28-19(14)24-15)18(23-12-22-16)21-3-4-25-5-7-26-8-6-25/h9,12H,3-8,10-11H2,1-2H3,(H,21,22,23)/p+1

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Potential Energy
Epot(MMFF94)=90.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -4.49012  SlogP: 1.68417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210516  Sterimol/B1: 2.46644  Sterimol/B2: 2.57141  Sterimol/B3: 3.96812
  Sterimol/B4: 7.05636  Sterimol/L: 21.4132 
 
 Surface and Volume Properties
  Accessible surface: 676.049  Positive charged surface: 522.902  Negative charged surface: 147.739  Volume: 377.125
  Hydrophobic surface: 479.109  Hydrophilic surface: 196.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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MMs00159352
ASINEX-ZINC00779506