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PUBCHEM-ZINC01147193

 MMsINC code: MMs02779128
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1ccccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C25H26N2O6S/c1-4-33-21-12-14-22(15-13-21)34(30,31)27(20-8-6-5-7-9-20)17-24(28)26-23-16-19(25(29)32-3)11-10-18(23)2/h5-16H,4,17H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -6.03852  SlogP: 4.01432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127343  Sterimol/B1: 3.01904  Sterimol/B2: 5.04723  Sterimol/B3: 5.66467
  Sterimol/B4: 9.28636  Sterimol/L: 21.3396 
 
 Surface and Volume Properties
  Accessible surface: 789.744  Positive charged surface: 495.635  Negative charged surface: 294.109  Volume: 445.875
  Hydrophobic surface: 649.016  Hydrophilic surface: 140.728
 
 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.