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SIAL-ZINC04557349

 MMsINC code: MMs03922982
Type: Neutral
Formula: C22H22O3S
SMILES:   S(OCC(Cc1ccccc1)c1ccccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H22O3S/c1-18-12-14-22(15-13-18)26(23,24)25-17-21(20-10-6-3-7-11-20)16-19-8-4-2-5-9-19/h2-15,21H,16-17H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=84.4237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.481 g/mol  logS: -5.78735  SlogP: 4.72679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949732  Sterimol/B1: 3.69054  Sterimol/B2: 3.89932  Sterimol/B3: 4.32215
  Sterimol/B4: 6.87548  Sterimol/L: 16.5092 
 
 Surface and Volume Properties
  Accessible surface: 633.812  Positive charged surface: 343.375  Negative charged surface: 290.437  Volume: 355.875
  Hydrophobic surface: 567.543  Hydrophilic surface: 66.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.