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CHEMDIV-ZINC02718645

 MMsINC code: MMs00885711
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1cc(OC)ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O3S/c1-15-10-12-19(13-11-15)29-20-16(2)24-25(23(3,4)5)21(20)28-22(26)17-8-7-9-18(14-17)27-6/h7-14H,1-6H3

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Potential Energy
Epot(MMFF94)=122.363 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: 0.160104  Sterimol/B1: 2.55631  Sterimol/B2: 2.88346  Sterimol/B3: 6.54284
  Sterimol/B4: 10.3137  Sterimol/L: 17.4743 
 
 Surface and Volume Properties
  Accessible surface: 702.623  Positive charged surface: 432.536  Negative charged surface: 270.086  Volume: 404.625
  Hydrophobic surface: 621.597  Hydrophilic surface: 81.026
 
 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.