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


PUBCHEM-ZINC04877427

 MMsINC code: MMs03181000
Type: Neutral
Formula: C14H14N2O4S2
SMILES:   S(C)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(cc2)C)ccc1
InChI:   InChI=1/C14H14N2O4S2/c1-10-6-7-13(9-14(10)16(17)18)22(19,20)15-11-4-3-5-12(8-11)21-2/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)=65.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -5.01882  SlogP: 3.42592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18447  Sterimol/B1: 2.34939  Sterimol/B2: 3.61638  Sterimol/B3: 4.61411
  Sterimol/B4: 7.89411  Sterimol/L: 13.4772 
 
 Surface and Volume Properties
  Accessible surface: 528.868  Positive charged surface: 236.993  Negative charged surface: 291.874  Volume: 284.75
  Hydrophobic surface: 337.87  Hydrophilic surface: 190.998
 
 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.