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PUBCHEM-ZINC06919659

 MMsINC code: MMs03902729
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(C)C)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C18H21NO4S/c1-11(2)15-7-5-6-8-16(15)19-24(22,23)17-10-14(18(20)21)9-12(3)13(17)4/h5-11,19H,1-4H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=77.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.84142  SlogP: 3.92584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132788  Sterimol/B1: 2.31768  Sterimol/B2: 2.60446  Sterimol/B3: 5.84127
  Sterimol/B4: 7.19337  Sterimol/L: 14.2765 
 
 Surface and Volume Properties
  Accessible surface: 564.638  Positive charged surface: 312.818  Negative charged surface: 251.82  Volume: 320.375
  Hydrophobic surface: 368.643  Hydrophilic surface: 195.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03902730
PUBCHEM-ZINC06919659