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PUBCHEM-ZINC02835731

 MMsINC code: MMs02933989
Type: Neutral
Formula: C17H20O3S
SMILES:   S(Oc1cc(cc(c1)C)C)(=O)(=O)c1cc(C)c(cc1C)C
InChI:   InChI=1/C17H20O3S/c1-11-6-12(2)8-16(7-11)20-21(18,19)17-10-14(4)13(3)9-15(17)5/h6-10H,1-5H3

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Potential Energy
Epot(MMFF94)=87.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.41 g/mol  logS: -5.53836  SlogP: 3.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142096  Sterimol/B1: 2.35261  Sterimol/B2: 2.53531  Sterimol/B3: 5.66811
  Sterimol/B4: 7.87746  Sterimol/L: 14.1793 
 
 Surface and Volume Properties
  Accessible surface: 519.276  Positive charged surface: 295.223  Negative charged surface: 224.053  Volume: 293.125
  Hydrophobic surface: 460.527  Hydrophilic surface: 58.749
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.