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ENAMINE-ZINC03466371

 MMsINC code: MMs01459765
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OC(C(=O)Nc1ccccc1C)C)
=O
InChI:   InChI=1/C25H26N2O6S/c1-17-8-5-6-11-23(17)26-24(28)18(2)33-25(29)19-9-7-10-22(16-19)34(30,31)27(3)20-12-14-21(32-4)15-13-20/h5-16,18H,1-4H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -6.03852  SlogP: 4.01272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598671  Sterimol/B1: 2.40188  Sterimol/B2: 4.97295  Sterimol/B3: 5.56322
  Sterimol/B4: 6.55367  Sterimol/L: 22.0007 
 
 Surface and Volume Properties
  Accessible surface: 788.861  Positive charged surface: 486.598  Negative charged surface: 302.264  Volume: 445
  Hydrophobic surface: 651.659  Hydrophilic surface: 137.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.