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ENAMINE-ZINC03527575

 MMsINC code: MMs01492146
Type: Neutral
Formula: C26H26N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OC(C(=O)Nc2ccc(cc2)C)C)=O)c(O
C)cc1
InChI:   InChI=1/C26H26N2O6S/c1-17-8-10-20(11-9-17)27-25(29)18(2)34-26(30)22-16-21(12-13-24(22)33-3)35(31,32)28-15-14-19-6-4-5-7-23(19)28/h4-13,16,18H,14-15H2,1-3H3,(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.568 g/mol  logS: -6.53584  SlogP: 3.93899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106911  Sterimol/B1: 3.34561  Sterimol/B2: 4.89964  Sterimol/B3: 6.31745
  Sterimol/B4: 9.46524  Sterimol/L: 18.5344 
 
 Surface and Volume Properties
  Accessible surface: 791.369  Positive charged surface: 487.63  Negative charged surface: 303.739  Volume: 449.75
  Hydrophobic surface: 652.939  Hydrophilic surface: 138.43
 
 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.