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CHEMDIV-ZINC07005186

 MMsINC code: MMs01070654
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(NCc1ccc(OCC)cc1)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C20H22N2O5S/c1-4-26-17-8-5-15(6-9-17)13-21-28(23,24)20-12-16(7-10-18(20)25-3)19-11-14(2)22-27-19/h5-12,21H,4,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=70.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.77365  SlogP: 3.80222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534849  Sterimol/B1: 2.77887  Sterimol/B2: 3.03658  Sterimol/B3: 5.52103
  Sterimol/B4: 7.09915  Sterimol/L: 21.8559 
 
 Surface and Volume Properties
  Accessible surface: 679.993  Positive charged surface: 402.934  Negative charged surface: 277.059  Volume: 367.75
  Hydrophobic surface: 542.481  Hydrophilic surface: 137.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.