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PUBCHEM-ZINC06168690

 MMsINC code: MMs03577159
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(ccc1OCC)CC
InChI:   InChI=1/C15H17NO3S/c1-3-10-5-6-13(19-4-2)11(7-10)12-9-20-14(16-12)8-15(17)18/h5-7,9H,3-4,8H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.87911  SlogP: 3.39824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509308  Sterimol/B1: 2.14994  Sterimol/B2: 4.04607  Sterimol/B3: 4.66665
  Sterimol/B4: 6.74629  Sterimol/L: 15.4823 
 
 Surface and Volume Properties
  Accessible surface: 531.594  Positive charged surface: 328.078  Negative charged surface: 203.516  Volume: 275.5
  Hydrophobic surface: 392.893  Hydrophilic surface: 138.701
 
 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


MMs03577160
PUBCHEM-ZINC06168690