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ENAMINE-ZINC03447901

 MMsINC code: MMs01448495
Type: Neutral
Formula: C22H21NO4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C22H21NO4S/c1-17-10-12-19(13-11-17)16-27-22(24)20-8-5-9-21(14-20)28(25,26)23-15-18-6-3-2-4-7-18/h2-14,23H,15-16H2,1H3

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Potential Energy
Epot(MMFF94)=50.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -5.61431  SlogP: 4.36332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581144  Sterimol/B1: 3.38206  Sterimol/B2: 3.55404  Sterimol/B3: 4.88617
  Sterimol/B4: 6.62235  Sterimol/L: 20.5993 
 
 Surface and Volume Properties
  Accessible surface: 696.014  Positive charged surface: 370.761  Negative charged surface: 325.253  Volume: 373.625
  Hydrophobic surface: 571.289  Hydrophilic surface: 124.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.