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ASINEX-ZINC00799997

 MMsINC code: MMs00169634
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H28N2O5S/c1-28-19-7-5-17(6-8-19)13-14-23-22(25)18-4-3-15-24(16-18)30(26,27)21-11-9-20(29-2)10-12-21/h5-12,18H,3-4,13-16H2,1-2H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -3.71  SlogP: 2.46337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378506  Sterimol/B1: 2.77743  Sterimol/B2: 4.27977  Sterimol/B3: 4.49518
  Sterimol/B4: 7.76548  Sterimol/L: 23.2263 
 
 Surface and Volume Properties
  Accessible surface: 730.677  Positive charged surface: 501.794  Negative charged surface: 228.884  Volume: 405
  Hydrophobic surface: 617.879  Hydrophilic surface: 112.798
 
 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.