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PUBCHEM-ZINC05592731

 MMsINC code: MMs03316912
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1ccc(cc1)CC)C
InChI:   InChI=1/C15H17NO3S/c1-3-11-4-6-12(7-5-11)19-9-8-13-16-10(2)14(20-13)15(17)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.39093  SlogP: 3.33356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635318  Sterimol/B1: 2.19095  Sterimol/B2: 3.36182  Sterimol/B3: 4.91989
  Sterimol/B4: 5.83153  Sterimol/L: 17.1864 
 
 Surface and Volume Properties
  Accessible surface: 555.359  Positive charged surface: 339.638  Negative charged surface: 215.72  Volume: 276.125
  Hydrophobic surface: 425.237  Hydrophilic surface: 130.122
 
 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


MMs03316913
PUBCHEM-ZINC05592731