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PUBCHEM-ZINC05592398

 MMsINC code: MMs03316499
Type: Ionized
Formula: C14H14NO5S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C14H15NO5S/c1-7-12(14(16)17)21-13(15-7)8-5-9(18-2)11(20-4)10(6-8)19-3/h5-6H,1-4H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.334 g/mol  logS: -3.78747  SlogP: 1.50782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305321  Sterimol/B1: 2.72857  Sterimol/B2: 2.95443  Sterimol/B3: 4.62485
  Sterimol/B4: 7.05654  Sterimol/L: 15.22 
 
 Surface and Volume Properties
  Accessible surface: 534.721  Positive charged surface: 369.349  Negative charged surface: 165.372  Volume: 271.625
  Hydrophobic surface: 416.556  Hydrophilic surface: 118.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03316498
PUBCHEM-ZINC05592398