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ENAMINE-ZINC03215495

 MMsINC code: MMs01309611
Type: Neutral
Formula: C26H26N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1
InChI:   InChI=1/C26H26N2O6S/c29-25(27-22-10-12-23(13-11-22)35(31,32)28-14-16-33-17-15-28)19-34-26(30)24-9-5-4-8-21(24)18-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.568 g/mol  logS: -6.08446  SlogP: 3.09377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251079  Sterimol/B1: 3.38596  Sterimol/B2: 3.56126  Sterimol/B3: 4.74934
  Sterimol/B4: 6.51622  Sterimol/L: 24.8917 
 
 Surface and Volume Properties
  Accessible surface: 798.049  Positive charged surface: 500.335  Negative charged surface: 297.714  Volume: 452.25
  Hydrophobic surface: 657.757  Hydrophilic surface: 140.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.