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CHEMDIV-ZINC02713901

 MMsINC code: MMs00885287
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1ccc(cc1)C)C)c1ccccc1
InChI:   InChI=1/C22H24N2O2S/c1-15-11-13-17(14-12-15)21(25)26-20-19(27-18-9-7-6-8-10-18)16(2)23-24(20)22(3,4)5/h6-14H,1-5H3

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Potential Energy
Epot(MMFF94)=112.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -6.75445  SlogP: 5.93684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158315  Sterimol/B1: 3.91781  Sterimol/B2: 4.44814  Sterimol/B3: 5.89865
  Sterimol/B4: 7.81817  Sterimol/L: 15.5131 
 
 Surface and Volume Properties
  Accessible surface: 645.087  Positive charged surface: 375.382  Negative charged surface: 269.706  Volume: 373.875
  Hydrophobic surface: 589.296  Hydrophilic surface: 55.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.