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PUBCHEM-ZINC01146909

 MMsINC code: MMs02779064
Type: Neutral
Formula: C26H28N2O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1ccc(OCC)cc1)c1ccc(cc
1)C
InChI:   InChI=1/C26H28N2O6S/c1-5-34-22-12-10-21(11-13-22)28(35(31,32)23-14-6-18(2)7-15-23)17-25(29)27-24-16-20(26(30)33-4)9-8-19(24)3/h6-16H,5,17H2,1-4H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.584 g/mol  logS: -6.51244  SlogP: 4.32274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774617  Sterimol/B1: 2.21065  Sterimol/B2: 3.26946  Sterimol/B3: 5.06018
  Sterimol/B4: 14.0978  Sterimol/L: 19.616 
 
 Surface and Volume Properties
  Accessible surface: 821.971  Positive charged surface: 518.498  Negative charged surface: 303.473  Volume: 461.375
  Hydrophobic surface: 678.437  Hydrophilic surface: 143.534
 
 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.