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PUBCHEM-ZINC00193477

 MMsINC code: MMs02638137
Type: Neutral
Formula: C15H17NO3S
SMILES:   S(=O)(=O)(Nc1cc(C(C)C)c(O)cc1)c1ccccc1
InChI:   InChI=1/C15H17NO3S/c1-11(2)14-10-12(8-9-15(14)17)16-20(18,19)13-6-4-3-5-7-13/h3-11,16-17H,1-2H3

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Potential Energy
Epot(MMFF94)=45.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.87568  SlogP: 3.3164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249204  Sterimol/B1: 2.28393  Sterimol/B2: 4.07995  Sterimol/B3: 4.71052
  Sterimol/B4: 6.8172  Sterimol/L: 11.9799 
 
 Surface and Volume Properties
  Accessible surface: 500.318  Positive charged surface: 291.397  Negative charged surface: 208.921  Volume: 271.875
  Hydrophobic surface: 339.461  Hydrophilic surface: 160.857
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.