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PUBCHEM-ZINC00840705

 MMsINC code: MMs02739315
Type: Neutral
Formula: C24H27N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1cc(cc(c1)C)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H27N3O5S/c1-17-10-18(2)12-20(11-17)27(16-24(28)26-15-19-6-5-9-25-14-19)33(29,30)21-7-8-22(31-3)23(13-21)32-4/h5-14H,15-16H2,1-4H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.562 g/mol  logS: -4.85323  SlogP: 3.49374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122973  Sterimol/B1: 2.07744  Sterimol/B2: 4.23392  Sterimol/B3: 7.38244
  Sterimol/B4: 10.4276  Sterimol/L: 18.5797 
 
 Surface and Volume Properties
  Accessible surface: 772.896  Positive charged surface: 547.096  Negative charged surface: 225.8  Volume: 436
  Hydrophobic surface: 652.25  Hydrophilic surface: 120.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.