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PUBCHEM-ZINC01085208

 MMsINC code: MMs02766686
Type: Neutral
Formula: C22H30O3S
SMILES:   S(=O)(c1cc(cc(C(C)(C)C)c1O)C)c1cc(cc(C(C)(C)C)c1O)C
InChI:   InChI=1/C22H30O3S/c1-13-9-15(21(3,4)5)19(23)17(11-13)26(25)18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12,23-24H,1-8H3

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Potential Energy
Epot(MMFF94)=144.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.545 g/mol  logS: -7.13511  SlogP: 5.47634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123334  Sterimol/B1: 2.07922  Sterimol/B2: 3.54586  Sterimol/B3: 4.9824
  Sterimol/B4: 9.87849  Sterimol/L: 14.7999 
 
 Surface and Volume Properties
  Accessible surface: 628.204  Positive charged surface: 414.549  Negative charged surface: 213.655  Volume: 381.75
  Hydrophobic surface: 462.525  Hydrophilic surface: 165.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.