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


PUBCHEM-ZINC05598804

 MMsINC code: MMs03318848
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1c(cccc1[N+](=O)[O-])C)c1ccc(cc1)C
InChI:   InChI=1/C14H14N2O4S/c1-10-6-8-12(9-7-10)21(19,20)15-14-11(2)4-3-5-13(14)16(17)18/h3-9,15H,1-2H3

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)=78.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.47134  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290863  Sterimol/B1: 3.21536  Sterimol/B2: 3.85026  Sterimol/B3: 5.19138
  Sterimol/B4: 5.93606  Sterimol/L: 12.182 
 
 Surface and Volume Properties
  Accessible surface: 480.331  Positive charged surface: 231.81  Negative charged surface: 248.521  Volume: 264.875
  Hydrophobic surface: 354.499  Hydrophilic surface: 125.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.