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PUBCHEM-ZINC05592391

 MMsINC code: MMs03316484
Type: Neutral
Formula: C14H15NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cccc(OC)c1OCC
InChI:   InChI=1/C14H15NO4S/c1-4-19-11-9(6-5-7-10(11)18-3)13-15-8(2)12(20-13)14(16)17/h5-7H,4H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.343 g/mol  logS: -3.80385  SlogP: 3.22402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277408  Sterimol/B1: 2.1126  Sterimol/B2: 2.56774  Sterimol/B3: 2.89228
  Sterimol/B4: 8.61923  Sterimol/L: 14.504 
 
 Surface and Volume Properties
  Accessible surface: 506.949  Positive charged surface: 342.29  Negative charged surface: 164.659  Volume: 264.5
  Hydrophobic surface: 373.561  Hydrophilic surface: 133.388
 
 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


MMs03316485
PUBCHEM-ZINC05592391