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PUBCHEM-ZINC06522357

 MMsINC code: MMs03780695
Type: Neutral
Formula: C22H24O3S
SMILES:   S(C=1C(=O)CC(OC=1O)c1ccccc1)c1cc(ccc1C(C)(C)C)C
InChI:   InChI=1/C22H24O3S/c1-14-10-11-16(22(2,3)4)19(12-14)26-20-17(23)13-18(25-21(20)24)15-8-6-5-7-9-15/h5-12,18,24H,13H2,1-4H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=127.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.497 g/mol  logS: -7.03861  SlogP: 5.93792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696571  Sterimol/B1: 2.27402  Sterimol/B2: 3.77468  Sterimol/B3: 4.38481
  Sterimol/B4: 8.08975  Sterimol/L: 17.6125 
 
 Surface and Volume Properties
  Accessible surface: 625.847  Positive charged surface: 374.968  Negative charged surface: 250.879  Volume: 358.5
  Hydrophobic surface: 489.525  Hydrophilic surface: 136.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.