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


CHEMBRIDGE-ZINC00611301

 MMsINC code: MMs00633427
Type: Neutral
Formula: C14H13NO2S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChI:   InChI=1/C14H13NO2S/c16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12/h1-9H,10-11H2

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)=65.3251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -4.90845  SlogP: 4.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773707  Sterimol/B1: 2.14994  Sterimol/B2: 3.6171  Sterimol/B3: 3.61975
  Sterimol/B4: 4.78896  Sterimol/L: 16.0702 
 
 Surface and Volume Properties
  Accessible surface: 497.295  Positive charged surface: 240.635  Negative charged surface: 256.66  Volume: 245.625
  Hydrophobic surface: 380.673  Hydrophilic surface: 116.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.