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ENAMINE-ZINC03287946

 MMsINC code: MMs01351563
Type: Neutral
Formula: C26H26N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)Nc2cc(ccc2C)C)=O)c(OC)
cc1
InChI:   InChI=1/C26H26N2O6S/c1-17-8-9-18(2)22(14-17)27-25(29)16-34-26(30)21-15-20(10-11-24(21)33-3)35(31,32)28-13-12-19-6-4-5-7-23(19)28/h4-11,14-15H,12-13,16H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.568 g/mol  logS: -6.3691  SlogP: 3.85891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937192  Sterimol/B1: 2.24094  Sterimol/B2: 4.0743  Sterimol/B3: 6.61843
  Sterimol/B4: 9.99693  Sterimol/L: 17.0763 
 
 Surface and Volume Properties
  Accessible surface: 783.806  Positive charged surface: 496.358  Negative charged surface: 287.449  Volume: 452.875
  Hydrophobic surface: 666.724  Hydrophilic surface: 117.082
 
 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.