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PUBCHEM-ZINC05592397

 MMsINC code: MMs03316496
Type: Neutral
Formula: C15H17NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C15H17NO4S/c1-4-19-11-7-6-10(8-12(11)20-5-2)14-16-9(3)13(21-14)15(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -4.13106  SlogP: 3.61412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133945  Sterimol/B1: 2.37678  Sterimol/B2: 2.52108  Sterimol/B3: 2.55744
  Sterimol/B4: 8.54435  Sterimol/L: 16.103 
 
 Surface and Volume Properties
  Accessible surface: 566.408  Positive charged surface: 362.194  Negative charged surface: 204.214  Volume: 286.875
  Hydrophobic surface: 403.626  Hydrophilic surface: 162.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03316497
PUBCHEM-ZINC05592397