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PUBCHEM-ZINC02074663

 MMsINC code: MMs02869739
Type: Neutral
Formula: C20H24O3S
SMILES:   S(=O)(=O)(C(C(OC)c1ccccc1)CCC=C)c1ccc(cc1)C
InChI:   InChI=1/C20H24O3S/c1-4-5-11-19(20(23-3)17-9-7-6-8-10-17)24(21,22)18-14-12-16(2)13-15-18/h4,6-10,12-15,19-20H,1,5,11H2,2-3H3/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=87.5757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.475 g/mol  logS: -5.11685  SlogP: 4.58672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151666  Sterimol/B1: 3.40087  Sterimol/B2: 4.38846  Sterimol/B3: 4.65718
  Sterimol/B4: 8.51213  Sterimol/L: 14.3658 
 
 Surface and Volume Properties
  Accessible surface: 593.895  Positive charged surface: 358.286  Negative charged surface: 235.609  Volume: 343
  Hydrophobic surface: 514.091  Hydrophilic surface: 79.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.