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


PUBCHEM-ZINC00272191

 MMsINC code: MMs02648722
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H14N2O4S/c1-10-3-4-11(2)14(9-10)15-21(19,20)13-7-5-12(6-8-13)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)=65.0394 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: 0.27753  Sterimol/B1: 2.15408  Sterimol/B2: 4.27977  Sterimol/B3: 4.56603
  Sterimol/B4: 7.53517  Sterimol/L: 12.4764 
 
 Surface and Volume Properties
  Accessible surface: 496.219  Positive charged surface: 221.384  Negative charged surface: 274.835  Volume: 266.125
  Hydrophobic surface: 339.291  Hydrophilic surface: 156.928
 
 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.