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COMGENEX-ZINC04709212

 MMsINC code: MMs01153664
Type: Neutral
Formula: C20H33N3O4S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C20H33N3O4S/c1-26-12-6-10-21-19(24)17-15-28-18(22-17)14-23(11-7-13-27-2)20(25)16-8-4-3-5-9-16/h15-16H,3-14H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.567 g/mol  logS: -2.96886  SlogP: 3.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578761  Sterimol/B1: 2.67017  Sterimol/B2: 4.97019  Sterimol/B3: 5.2581
  Sterimol/B4: 7.48296  Sterimol/L: 21.3069 
 
 Surface and Volume Properties
  Accessible surface: 751.216  Positive charged surface: 587.731  Negative charged surface: 163.485  Volume: 406.625
  Hydrophobic surface: 659.041  Hydrophilic surface: 92.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.