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ENAMINE-ZINC03430671

 MMsINC code: MMs01437345
Type: Neutral
Formula: C22H22N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H22N2O6S/c1-16(17-6-3-2-4-7-17)24-21(25)15-30-22(26)18-9-11-20(12-10-18)31(27,28)23-14-19-8-5-13-29-19/h2-13,16,23H,14-15H2,1H3,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.492 g/mol  logS: -5.39174  SlogP: 3.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454206  Sterimol/B1: 2.1715  Sterimol/B2: 4.28405  Sterimol/B3: 5.76875
  Sterimol/B4: 5.95432  Sterimol/L: 22.3999 
 
 Surface and Volume Properties
  Accessible surface: 750.604  Positive charged surface: 391.437  Negative charged surface: 359.166  Volume: 400.25
  Hydrophobic surface: 553.124  Hydrophilic surface: 197.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.