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ASINEX-ZINC00538349

 MMsINC code: MMs00138598
Type: Ionized
Formula: C22H31N6O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c
(OCC)cc1
InChI:   InChI=1/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.594 g/mol  logS: -3.78619  SlogP: 0.47117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748502  Sterimol/B1: 3.97359  Sterimol/B2: 4.36345  Sterimol/B3: 5.54336
  Sterimol/B4: 8.13112  Sterimol/L: 19.2191 
 
 Surface and Volume Properties
  Accessible surface: 757.803  Positive charged surface: 568.234  Negative charged surface: 189.569  Volume: 442.625
  Hydrophobic surface: 521.042  Hydrophilic surface: 236.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs00138597
ASINEX-ZINC00538349