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IFLAB-ZINC02686976

 MMsINC code: MMs01993450
Type: Neutral
Formula: C22H23ClN2O7S
SMILES:   Clc1ccc(S(=O)(=O)\C=C/2\NC(=O)NC(c3ccc(OC)cc3OC)C\2C(OCC)=O)
cc1
InChI:   InChI=1/C22H23ClN2O7S/c1-4-32-21(26)19-17(12-33(28,29)15-8-5-13(23)6-9-15)24-22(27)25-20(19)16-10-7-14(30-2)11-18(16)31-3/h5-12,19-20H,4H2,1-3H3,(H2,24,25,27)/b17-12+/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=113.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.952 g/mol  logS: -5.12113  SlogP: 3.3012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280204  Sterimol/B1: 3.69375  Sterimol/B2: 4.62593  Sterimol/B3: 6.02397
  Sterimol/B4: 7.05317  Sterimol/L: 16.4635 
 
 Surface and Volume Properties
  Accessible surface: 651.568  Positive charged surface: 400.41  Negative charged surface: 251.158  Volume: 417.625
  Hydrophobic surface: 468.987  Hydrophilic surface: 182.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.