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ENAMINE-ZINC03466244

 MMsINC code: MMs01459697
Type: Neutral
Formula: C22H28N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C22H28N2O6S/c1-5-7-16(2)23-21(25)15-30-22(26)17-8-6-9-20(14-17)31(27,28)24(3)18-10-12-19(29-4)13-11-18/h6,8-14,16H,5,7,15H2,1-4H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.54 g/mol  logS: -5.09839  SlogP: 2.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350626  Sterimol/B1: 3.2846  Sterimol/B2: 3.90757  Sterimol/B3: 4.91805
  Sterimol/B4: 5.78676  Sterimol/L: 24.2008 
 
 Surface and Volume Properties
  Accessible surface: 767.525  Positive charged surface: 512.228  Negative charged surface: 255.297  Volume: 424.5
  Hydrophobic surface: 587.956  Hydrophilic surface: 179.569
 
 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.