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PUBCHEM-ZINC03873598

 MMsINC code: MMs03081994
Type: Neutral
Formula: C19H21NO6S
SMILES:   S(=O)(=O)(C1(CCOCC1)CC(=O)NO)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=131.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.444 g/mol  logS: -3.96717  SlogP: 2.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081247  Sterimol/B1: 3.88521  Sterimol/B2: 4.30522  Sterimol/B3: 5.21442
  Sterimol/B4: 5.73467  Sterimol/L: 17.2112 
 
 Surface and Volume Properties
  Accessible surface: 598.365  Positive charged surface: 357.598  Negative charged surface: 240.768  Volume: 341.875
  Hydrophobic surface: 436.763  Hydrophilic surface: 161.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.