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


CHEMBRIDGE-ZINC04833703

 MMsINC code: MMs00795806
Type: Neutral
Formula: C12H8ClNO4S
SMILES:   Clc1cc([N+](=O)[O-])ccc1COC(=O)c1sccc1
InChI:   InChI=1/C12H8ClNO4S/c13-10-6-9(14(16)17)4-3-8(10)7-18-12(15)11-2-1-5-19-11/h1-6H,7H2

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)=53.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.718 g/mol  logS: -4.8657  SlogP: 3.9331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00409146  Sterimol/B1: 2.37074  Sterimol/B2: 2.37836  Sterimol/B3: 3.84623
  Sterimol/B4: 5.75608  Sterimol/L: 16.1122 
 
 Surface and Volume Properties
  Accessible surface: 484.136  Positive charged surface: 160.466  Negative charged surface: 323.67  Volume: 240.125
  Hydrophobic surface: 360.069  Hydrophilic surface: 124.067
 
 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.