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ASINEX-ZINC00779513

 MMsINC code: MMs00159363
Type: Ionized
Formula: C21H28N5O2S+
SMILES:   s1c2c(nc(nc2NCC[NH+]2CCOCC2)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C21H27N5O2S/c1-13-23-17-15-10-14-12-28-21(2,3)11-16(14)25-20(15)29-18(17)19(24-13)22-4-5-26-6-8-27-9-7-26/h10H,4-9,11-12H2,1-3H3,(H,22,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -4.48241  SlogP: 1.99259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022016  Sterimol/B1: 2.11463  Sterimol/B2: 2.74662  Sterimol/B3: 3.79589
  Sterimol/B4: 8.36481  Sterimol/L: 21.4159 
 
 Surface and Volume Properties
  Accessible surface: 708.505  Positive charged surface: 539.172  Negative charged surface: 164.366  Volume: 396.25
  Hydrophobic surface: 543.879  Hydrophilic surface: 164.626
 
 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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Parent related molecule:


MMs00159362
ASINEX-ZINC00779513