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PUBCHEM-ZINC02699861

 MMsINC code: MMs02911274
Type: Neutral
Formula: C22H23NO5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccccc1)C
InChI:   InChI=1/C22H23NO5S/c1-3-28-22(25)21-19(15-8-5-4-6-9-15)13-17(14-20(21)24)16-10-7-11-18(12-16)23-29(2,26)27/h4-12,14,19,21,23H,3,13H2,1-2H3/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -4.58318  SlogP: 3.3774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159725  Sterimol/B1: 2.06124  Sterimol/B2: 4.25721  Sterimol/B3: 5.40003
  Sterimol/B4: 9.63909  Sterimol/L: 16.3926 
 
 Surface and Volume Properties
  Accessible surface: 684.344  Positive charged surface: 394.062  Negative charged surface: 290.283  Volume: 376.5
  Hydrophobic surface: 519.52  Hydrophilic surface: 164.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.