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


SIAL-ZINC04831609

 MMsINC code: MMs03926524
Type: Neutral
Formula: C13H9ClN2O2S
SMILES:   Clc1ccc(cc1)\C=N/Sc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9ClN2O2S/c14-11-3-1-10(2-4-11)9-15-19-13-7-5-12(6-8-13)16(17)18/h1-9H/b15-9-

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)=149.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.746 g/mol  logS: -5.93794  SlogP: 4.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00838115  Sterimol/B1: 2.097  Sterimol/B2: 2.91974  Sterimol/B3: 3.69508
  Sterimol/B4: 4.81794  Sterimol/L: 16.5552 
 
 Surface and Volume Properties
  Accessible surface: 495.356  Positive charged surface: 194.845  Negative charged surface: 300.511  Volume: 247.25
  Hydrophobic surface: 381.709  Hydrophilic surface: 113.647
 
 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.