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IFLAB-ZINC03866379

 MMsINC code: MMs02005926
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H22N2O6S/c23-19(21-18(20(24)25)14-15-4-2-1-3-5-15)16-6-8-17(9-7-16)29(26,27)22-10-12-28-13-11-22/h1-9,18H,10-14H2,(H,21,23)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -3.56126  SlogP: 1.13317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761247  Sterimol/B1: 2.44596  Sterimol/B2: 3.06824  Sterimol/B3: 4.49363
  Sterimol/B4: 8.85511  Sterimol/L: 16.5725 
 
 Surface and Volume Properties
  Accessible surface: 660.579  Positive charged surface: 394.879  Negative charged surface: 265.7  Volume: 372.5
  Hydrophobic surface: 476.918  Hydrophilic surface: 183.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02005927
IFLAB-ZINC03866379