logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NIH-ZINC04101841

 MMsINC code: MMs02531506
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1OC)c1c(noc1C)C
InChI:   InChI=1/C13H16N2O4S/c1-9-13(10(2)19-15-9)20(16,17)14-8-11-6-4-5-7-12(11)18-3/h4-7,14H,8H2,1-3H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=37.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -2.31427  SlogP: 2.04494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146389  Sterimol/B1: 2.66172  Sterimol/B2: 3.38268  Sterimol/B3: 4.56281
  Sterimol/B4: 6.52932  Sterimol/L: 13.1811 
 
 Surface and Volume Properties
  Accessible surface: 499.632  Positive charged surface: 288.539  Negative charged surface: 211.093  Volume: 263.125
  Hydrophobic surface: 402.54  Hydrophilic surface: 97.092
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.