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PUBCHEM-ZINC01127110

 MMsINC code: MMs02775626
Type: Neutral
Formula: C26H29N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1OCC)C
InChI:   InChI=1/C26H29N3O5S/c1-4-34-24-17-11-10-16-23(24)29(35(3,32)33)18-25(30)28-22-15-9-8-14-21(22)26(31)27-19(2)20-12-6-5-7-13-20/h5-17,19H,4,18H2,1-3H3,(H,27,31)(H,28,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.6 g/mol  logS: -5.9137  SlogP: 4.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117945  Sterimol/B1: 2.63864  Sterimol/B2: 5.17658  Sterimol/B3: 5.34536
  Sterimol/B4: 8.42159  Sterimol/L: 18.8396 
 
 Surface and Volume Properties
  Accessible surface: 774.828  Positive charged surface: 453.039  Negative charged surface: 321.789  Volume: 463.75
  Hydrophobic surface: 642.364  Hydrophilic surface: 132.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.