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COMGENEX-ZINC04903918

 MMsINC code: MMs01166713
Type: Neutral
Formula: C19H25N3O4S
SMILES:   s1cc(nc1CN(CCCOCC)C(=O)Nc1ccccc1)C(OCC)=O
InChI:   InChI=1/C19H25N3O4S/c1-3-25-12-8-11-22(19(24)20-15-9-6-5-7-10-15)13-17-21-16(14-27-17)18(23)26-4-2/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=58.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -3.32503  SlogP: 4.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360928  Sterimol/B1: 3.06273  Sterimol/B2: 3.65368  Sterimol/B3: 5.01856
  Sterimol/B4: 8.97106  Sterimol/L: 19.8282 
 
 Surface and Volume Properties
  Accessible surface: 719.585  Positive charged surface: 469.054  Negative charged surface: 250.531  Volume: 376
  Hydrophobic surface: 586.356  Hydrophilic surface: 133.229
 
 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.