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PUBCHEM-ZINC05592389

 MMsINC code: MMs03316480
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(OCCCC)cc1
InChI:   InChI=1/C15H17NO3S/c1-3-4-9-19-12-7-5-11(6-8-12)14-16-10(2)13(20-14)15(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -4.47046  SlogP: 3.99562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00879252  Sterimol/B1: 2.37687  Sterimol/B2: 2.51163  Sterimol/B3: 4.05491
  Sterimol/B4: 4.91299  Sterimol/L: 18.9432 
 
 Surface and Volume Properties
  Accessible surface: 556.02  Positive charged surface: 343.195  Negative charged surface: 212.825  Volume: 276
  Hydrophobic surface: 420.926  Hydrophilic surface: 135.094
 
 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


MMs03316481
PUBCHEM-ZINC05592389