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PUBCHEM-ZINC01119450

 MMsINC code: MMs02773912
Type: Neutral
Formula: C26H29N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)c1cc(OC)c(OC)c
c1)C
InChI:   InChI=1/C26H29N3O6S/c1-18(19-10-6-5-7-11-19)27-26(31)21-12-8-9-13-22(21)28-25(30)17-29(36(4,32)33)20-14-15-23(34-2)24(16-20)35-3/h5-16,18H,17H2,1-4H3,(H,27,31)(H,28,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.599 g/mol  logS: -5.63687  SlogP: 3.695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114526  Sterimol/B1: 4.43458  Sterimol/B2: 4.8773  Sterimol/B3: 5.80762
  Sterimol/B4: 8.91544  Sterimol/L: 19.8989 
 
 Surface and Volume Properties
  Accessible surface: 818.116  Positive charged surface: 511.141  Negative charged surface: 306.976  Volume: 472.625
  Hydrophobic surface: 667.348  Hydrophilic surface: 150.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.