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CHEMDIV-ZINC06751034

 MMsINC code: MMs01013888
Type: Ionized
Formula: C20H41N4O4S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC[NH+](CC(C)C)CC(C)C)N1CCOCC1
InChI:   InChI=1/C20H40N4O4S/c1-17(2)14-22(15-18(3)4)9-7-21-20(25)19-6-5-8-24(16-19)29(26,27)23-10-12-28-13-11-23/h17-19H,5-16H2,1-4H3,(H,21,25)/p+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=8.09404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.638 g/mol  logS: -1.35536  SlogP: -0.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524693  Sterimol/B1: 2.23676  Sterimol/B2: 3.87447  Sterimol/B3: 4.15991
  Sterimol/B4: 8.69461  Sterimol/L: 19.327 
 
 Surface and Volume Properties
  Accessible surface: 743.511  Positive charged surface: 574.816  Negative charged surface: 168.695  Volume: 437.25
  Hydrophobic surface: 553.883  Hydrophilic surface: 189.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01013887
CHEMDIV-ZINC06751034