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CHEMDIV-ZINC01447495

 MMsINC code: MMs00865857
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1cc(OC)ccc1)C)c1ccccc1
InChI:   InChI=1/C22H24N2O3S/c1-15-19(28-18-12-7-6-8-13-18)20(24(23-15)22(2,3)4)27-21(25)16-10-9-11-17(14-16)26-5/h6-14H,1-5H3

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Potential Energy
Epot(MMFF94)=119.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.33091  SlogP: 5.63702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157083  Sterimol/B1: 2.51851  Sterimol/B2: 5.75709  Sterimol/B3: 6.49523
  Sterimol/B4: 7.89303  Sterimol/L: 15.9811 
 
 Surface and Volume Properties
  Accessible surface: 669.844  Positive charged surface: 408.455  Negative charged surface: 261.388  Volume: 386.875
  Hydrophobic surface: 589.881  Hydrophilic surface: 79.963
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.