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PUBCHEM-ZINC05592373

 MMsINC code: MMs03316450
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C14H15NO2S/c1-8(2)10-4-6-11(7-5-10)13-15-9(3)12(18-13)14(16)17/h4-8H,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -4.88024  SlogP: 3.94012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378228  Sterimol/B1: 2.32089  Sterimol/B2: 3.62265  Sterimol/B3: 3.62593
  Sterimol/B4: 6.01123  Sterimol/L: 15.3428 
 
 Surface and Volume Properties
  Accessible surface: 491.974  Positive charged surface: 290.144  Negative charged surface: 201.83  Volume: 251.375
  Hydrophobic surface: 347.259  Hydrophilic surface: 144.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03316451
PUBCHEM-ZINC05592373