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ENAMINE-ZINC03316647

 MMsINC code: MMs01367323
Type: Neutral
Formula: C21H22N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(OCC(=O)N1CCc2c1cccc2)=O
InChI:   InChI=1/C21H22N2O6S/c24-20(23-9-8-16-4-1-2-7-19(16)23)15-29-21(25)17-5-3-6-18(14-17)30(26,27)22-10-12-28-13-11-22/h1-7,14H,8-13,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.481 g/mol  logS: -4.04596  SlogP: 1.45357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274931  Sterimol/B1: 2.44593  Sterimol/B2: 3.66917  Sterimol/B3: 3.69376
  Sterimol/B4: 8.56707  Sterimol/L: 19.759 
 
 Surface and Volume Properties
  Accessible surface: 681.379  Positive charged surface: 432.17  Negative charged surface: 249.209  Volume: 382
  Hydrophobic surface: 538.557  Hydrophilic surface: 142.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.