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PUBCHEM-ZINC01131790

 MMsINC code: MMs02776353
Type: Neutral
Formula: C26H28N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCc1ccccc1)cccc2)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C26H28N2O5S/c1-32-24-13-12-22(17-25(24)33-2)34(30,31)28-18-21-11-7-6-10-20(21)16-23(28)26(29)27-15-14-19-8-4-3-5-9-19/h3-13,17,23H,14-16,18H2,1-2H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.585 g/mol  logS: -5.35291  SlogP: 3.44464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108261  Sterimol/B1: 2.38495  Sterimol/B2: 3.85407  Sterimol/B3: 5.79859
  Sterimol/B4: 10.2716  Sterimol/L: 18.1466 
 
 Surface and Volume Properties
  Accessible surface: 751.057  Positive charged surface: 496.681  Negative charged surface: 254.376  Volume: 447.625
  Hydrophobic surface: 664.857  Hydrophilic surface: 86.2
 
 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.