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COMGENEX-ZINC04707809

 MMsINC code: MMs01153276
Type: Neutral
Formula: C19H24N4O4S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1)C(=O)N1CCOCC1
InChI:   InChI=1/C19H24N4O4S/c1-26-10-7-23(19(25)20-15-5-3-2-4-6-15)13-17-21-16(14-28-17)18(24)22-8-11-27-12-9-22/h2-6,14H,7-13H2,1H3,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -2.41873  SlogP: 2.5624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12765  Sterimol/B1: 3.00103  Sterimol/B2: 4.43219  Sterimol/B3: 5.29455
  Sterimol/B4: 8.79142  Sterimol/L: 16.0575 
 
 Surface and Volume Properties
  Accessible surface: 672.57  Positive charged surface: 488.178  Negative charged surface: 184.392  Volume: 374.875
  Hydrophobic surface: 604.197  Hydrophilic surface: 68.373
 
 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.