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ENAMINE-ZINC03456391

 MMsINC code: MMs01454285
Type: Neutral
Formula: C22H19N3O6S
SMILES:   S1CC(=O)Nc2cc(ccc12)C(OCC(=O)N(CCC#N)c1cc2OCCOc2cc1)=O
InChI:   InChI=1/C22H19N3O6S/c23-6-1-7-25(15-3-4-17-18(11-15)30-9-8-29-17)21(27)12-31-22(28)14-2-5-19-16(10-14)24-20(26)13-32-19/h2-5,10-11H,1,7-9,12-13H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.475 g/mol  logS: -5.53827  SlogP: 2.60568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367107  Sterimol/B1: 3.5661  Sterimol/B2: 3.90122  Sterimol/B3: 4.07691
  Sterimol/B4: 8.8529  Sterimol/L: 21.0478 
 
 Surface and Volume Properties
  Accessible surface: 721.44  Positive charged surface: 441.704  Negative charged surface: 279.737  Volume: 395.5
  Hydrophobic surface: 443.925  Hydrophilic surface: 277.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.