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PUBCHEM-ZINC06919590

 MMsINC code: MMs03902659
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1CC)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C17H19NO4S/c1-4-13-7-5-6-8-15(13)18-23(21,22)16-10-14(17(19)20)9-11(2)12(16)3/h5-10,18H,4H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=65.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.3262  SlogP: 3.36481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30185  Sterimol/B1: 2.57129  Sterimol/B2: 2.72225  Sterimol/B3: 6.30889
  Sterimol/B4: 7.42173  Sterimol/L: 11.5904 
 
 Surface and Volume Properties
  Accessible surface: 520.704  Positive charged surface: 290.861  Negative charged surface: 229.844  Volume: 302.875
  Hydrophobic surface: 351.467  Hydrophilic surface: 169.237
 
 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


MMs03902660
PUBCHEM-ZINC06919590