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CHEMDIV-ZINC04907474

 MMsINC code: MMs00963387
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(c1c(nn(C(C)(C)C)c1OC(=O)c1cc(ccc1)C)C)c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c1-15-10-9-11-17(14-15)21(25)28-20-19(16(2)23-24(20)22(3,4)5)29(26,27)18-12-7-6-8-13-18/h6-14H,1-5H3

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Potential Energy
Epot(MMFF94)=120.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.87374  SlogP: 4.61844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179267  Sterimol/B1: 2.74245  Sterimol/B2: 5.56836  Sterimol/B3: 6.53451
  Sterimol/B4: 6.68398  Sterimol/L: 15.0121 
 
 Surface and Volume Properties
  Accessible surface: 638.385  Positive charged surface: 349.598  Negative charged surface: 288.788  Volume: 388.125
  Hydrophobic surface: 528.674  Hydrophilic surface: 109.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.