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PUBCHEM-ZINC06155338

 MMsINC code: MMs03567185
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(C)c(cc1OCC)C
InChI:   InChI=1/C15H17NO3S/c1-4-19-13-6-10(3)9(2)5-11(13)12-8-20-14(16-12)7-15(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=63.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.83781  SlogP: 3.45271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448913  Sterimol/B1: 2.45212  Sterimol/B2: 2.56695  Sterimol/B3: 3.72476
  Sterimol/B4: 8.77818  Sterimol/L: 14.5 
 
 Surface and Volume Properties
  Accessible surface: 522.469  Positive charged surface: 313.05  Negative charged surface: 209.419  Volume: 276.125
  Hydrophobic surface: 407.985  Hydrophilic surface: 114.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03567186
PUBCHEM-ZINC06155338