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CHEMDIV-ZINC02718644

 MMsINC code: MMs00885710
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1ccccc1OC)C)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O3S/c1-15-11-13-17(14-12-15)29-20-16(2)24-25(23(3,4)5)21(20)28-22(26)18-9-7-8-10-19(18)27-6/h7-14H,1-6H3

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Potential Energy
Epot(MMFF94)=130.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.80483  SlogP: 5.94544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212657  Sterimol/B1: 3.37663  Sterimol/B2: 3.39195  Sterimol/B3: 6.33382
  Sterimol/B4: 8.79419  Sterimol/L: 16.3818 
 
 Surface and Volume Properties
  Accessible surface: 700.677  Positive charged surface: 439.523  Negative charged surface: 261.154  Volume: 403.75
  Hydrophobic surface: 631.744  Hydrophilic surface: 68.933
 
 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.