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


MAYBRIDGE-ZINC00140327

 MMsINC code: MMs02139337
Type: Neutral
Formula: C14H10N2O2S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C#N)c1ccc(cc1)C
InChI:   InChI=1/C14H10N2O2S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-15)8-13(14)16(17)18/h2-8H,1H3

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)=79.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.312 g/mol  logS: -5.84522  SlogP: 3.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789001  Sterimol/B1: 3.56506  Sterimol/B2: 3.73696  Sterimol/B3: 4.60425
  Sterimol/B4: 5.7956  Sterimol/L: 14.175 
 
 Surface and Volume Properties
  Accessible surface: 478.011  Positive charged surface: 219.967  Negative charged surface: 258.044  Volume: 245
  Hydrophobic surface: 303.849  Hydrophilic surface: 174.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.