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IFLAB-ZINC04569403

 MMsINC code: MMs02059762
Type: Ionized
Formula: C19H31N4O5S+
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCC[NH+](C)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H30N4O5S/c1-22(2)12-5-11-20-18(24)19(25)21-14-15-6-4-13-23(15)29(26,27)17-9-7-16(28-3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3,(H,20,24)(H,21,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.546 g/mol  logS: -2.32161  SlogP: -1.3847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480489  Sterimol/B1: 3.86076  Sterimol/B2: 4.46158  Sterimol/B3: 4.98503
  Sterimol/B4: 8.05107  Sterimol/L: 19.8829 
 
 Surface and Volume Properties
  Accessible surface: 732.062  Positive charged surface: 565.016  Negative charged surface: 167.047  Volume: 405.875
  Hydrophobic surface: 516.799  Hydrophilic surface: 215.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02059761
IFLAB-ZINC04569403