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ENAMINE-ZINC04924848

 MMsINC code: MMs01564942
Type: Ionized
Formula: C20H27N4O3S+
SMILES:   s1cc(nc1NC(=O)CN1CC[NH+](CC1)Cc1ccccc1)CC(OCC)=O
InChI:   InChI=1/C20H26N4O3S/c1-2-27-19(26)12-17-15-28-20(21-17)22-18(25)14-24-10-8-23(9-11-24)13-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,21,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -3.6698  SlogP: 0.85427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0330931  Sterimol/B1: 3.2619  Sterimol/B2: 4.35041  Sterimol/B3: 5.17188
  Sterimol/B4: 5.21028  Sterimol/L: 23.3911 
 
 Surface and Volume Properties
  Accessible surface: 731.266  Positive charged surface: 513.324  Negative charged surface: 217.942  Volume: 393.125
  Hydrophobic surface: 576.977  Hydrophilic surface: 154.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01564940
ENAMINE-ZINC04924848