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


SIAL-ZINC05345080

 MMsINC code: MMs03929837
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])c(cc1C)C)c1ccccc1
InChI:   InChI=1/C14H14N2O4S/c1-10-8-11(2)14(16(17)18)9-13(10)15-21(19,20)12-6-4-3-5-7-12/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)=68.8361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.15789  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267627  Sterimol/B1: 2.30694  Sterimol/B2: 3.05167  Sterimol/B3: 5.45811
  Sterimol/B4: 7.66041  Sterimol/L: 12.35 
 
 Surface and Volume Properties
  Accessible surface: 490.902  Positive charged surface: 223.05  Negative charged surface: 267.851  Volume: 263.625
  Hydrophobic surface: 345.484  Hydrophilic surface: 145.418
 
 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.