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PUBCHEM-ZINC05592732

 MMsINC code: MMs03316914
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1cc(cc(c1)C)C)C
InChI:   InChI=1/C15H17NO3S/c1-9-6-10(2)8-12(7-9)19-5-4-13-16-11(3)14(20-13)15(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.34963  SlogP: 3.38803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633206  Sterimol/B1: 1.969  Sterimol/B2: 4.09785  Sterimol/B3: 4.29786
  Sterimol/B4: 6.99016  Sterimol/L: 16.7009 
 
 Surface and Volume Properties
  Accessible surface: 553.919  Positive charged surface: 338.077  Negative charged surface: 215.842  Volume: 275.75
  Hydrophobic surface: 447.241  Hydrophilic surface: 106.678
 
 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


MMs03316915
PUBCHEM-ZINC05592732