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ENAMINE-ZINC03477541

 MMsINC code: MMs01464218
Type: Neutral
Formula: C22H28N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C22H28N2O6S/c1-5-8-16(2)23-21(25)15-30-22(26)17-11-13-18(14-12-17)31(27,28)24(3)19-9-6-7-10-20(19)29-4/h6-7,9-14,16H,5,8,15H2,1-4H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.54 g/mol  logS: -5.09839  SlogP: 2.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502699  Sterimol/B1: 2.74909  Sterimol/B2: 4.1475  Sterimol/B3: 5.32145
  Sterimol/B4: 5.94902  Sterimol/L: 22.4655 
 
 Surface and Volume Properties
  Accessible surface: 733.409  Positive charged surface: 483.565  Negative charged surface: 249.843  Volume: 418.625
  Hydrophobic surface: 559.863  Hydrophilic surface: 173.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.