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ENAMINE-ZINC03390682

 MMsINC code: MMs01413281
Type: Neutral
Formula: C19H21NO4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C19H21NO4S/c1-15-7-9-16(10-8-15)14-24-19(21)17-5-4-6-18(13-17)25(22,23)20-11-2-3-12-20/h4-10,13H,2-3,11-12,14H2,1H3

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Potential Energy
Epot(MMFF94)=52.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.446 g/mol  logS: -4.47437  SlogP: 3.40292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067797  Sterimol/B1: 2.56183  Sterimol/B2: 4.46259  Sterimol/B3: 4.49584
  Sterimol/B4: 5.50338  Sterimol/L: 18.7871 
 
 Surface and Volume Properties
  Accessible surface: 634.227  Positive charged surface: 381.678  Negative charged surface: 252.549  Volume: 337.875
  Hydrophobic surface: 534.973  Hydrophilic surface: 99.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.