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PUBCHEM-ZINC05592395

 MMsINC code: MMs03316493
Type: Ionized
Formula: C15H16NO4S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1cc(OC)c(OC(C)C)cc1
InChI:   InChI=1/C15H17NO4S/c1-8(2)20-11-6-5-10(7-12(11)19-4)14-16-9(3)13(21-14)15(17)18/h5-8H,1-4H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -4.39151  SlogP: 2.27782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298113  Sterimol/B1: 2.40886  Sterimol/B2: 3.15196  Sterimol/B3: 3.35618
  Sterimol/B4: 8.02733  Sterimol/L: 16.3527 
 
 Surface and Volume Properties
  Accessible surface: 551.091  Positive charged surface: 342.924  Negative charged surface: 208.167  Volume: 280.5
  Hydrophobic surface: 403.463  Hydrophilic surface: 147.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03316492
PUBCHEM-ZINC05592395