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COMGENEX-ZINC04462298

 MMsINC code: MMs01141088
Type: Neutral
Formula: C23H25N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(c1ccccc1)c1ccccc1)CCOC)C
InChI:   InChI=1/C23H25N3O3S/c1-17-16-30-23(24-17)25-20(27)15-26(13-14-29-2)22(28)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16,21H,13-15H2,1-2H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.05278  SlogP: 3.69712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139117  Sterimol/B1: 3.51006  Sterimol/B2: 5.59121  Sterimol/B3: 5.8328
  Sterimol/B4: 5.93541  Sterimol/L: 16.5185 
 
 Surface and Volume Properties
  Accessible surface: 686.277  Positive charged surface: 465.804  Negative charged surface: 220.473  Volume: 408
  Hydrophobic surface: 619.032  Hydrophilic surface: 67.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.