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CHEMDIV-ZINC07005233

 MMsINC code: MMs01070685
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(NCc1ccc(OC)cc1)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C20H22N2O5S/c1-13-14(2)22-27-20(13)16-7-10-18(26-4)19(11-16)28(23,24)21-12-15-5-8-17(25-3)9-6-15/h5-11,21H,12H2,1-4H3

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Potential Energy
Epot(MMFF94)=77.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.60691  SlogP: 3.72054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795132  Sterimol/B1: 2.05043  Sterimol/B2: 3.62191  Sterimol/B3: 6.6103
  Sterimol/B4: 6.75446  Sterimol/L: 20.4232 
 
 Surface and Volume Properties
  Accessible surface: 662.191  Positive charged surface: 405.367  Negative charged surface: 256.824  Volume: 365.75
  Hydrophobic surface: 543.885  Hydrophilic surface: 118.306
 
 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.