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MAYBRIDGE-ZINC00152669

 MMsINC code: MMs02142144
Type: Neutral
Formula: C13H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1c(noc1C)C
InChI:   InChI=1/C13H14N2O5S/c1-8-12(9(2)20-14-8)21(17,18)15-11-7-5-4-6-10(11)13(16)19-3/h4-7,15H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.33 g/mol  logS: -2.70158  SlogP: 1.87884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191717  Sterimol/B1: 2.0703  Sterimol/B2: 3.63661  Sterimol/B3: 4.35787
  Sterimol/B4: 9.00446  Sterimol/L: 11.9999 
 
 Surface and Volume Properties
  Accessible surface: 482.763  Positive charged surface: 276.219  Negative charged surface: 206.544  Volume: 260.25
  Hydrophobic surface: 367.457  Hydrophilic surface: 115.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.