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


ENAMINE-ZINC01556251

 MMsINC code: MMs01242657
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(N(C)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C14H14N2O4S/c1-11-6-8-14(9-7-11)21(19,20)15(2)12-4-3-5-13(10-12)16(17)18/h3-10H,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)=79.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.38645  SlogP: 2.72832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857192  Sterimol/B1: 2.34234  Sterimol/B2: 3.60643  Sterimol/B3: 5.39792
  Sterimol/B4: 5.69267  Sterimol/L: 15.4143 
 
 Surface and Volume Properties
  Accessible surface: 502.05  Positive charged surface: 236.099  Negative charged surface: 265.951  Volume: 265.625
  Hydrophobic surface: 367.274  Hydrophilic surface: 134.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.