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


PUBCHEM-ZINC05027831

 MMsINC code: MMs03190432
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1cc(Cl)ccc1CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H10Cl2N2O4S/c14-10-5-4-9(13(15)6-10)8-16-22(20,21)12-3-1-2-11(7-12)17(18)19/h1-7,16H,8H2

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)=32.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.24957  SlogP: 3.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112052  Sterimol/B1: 2.53673  Sterimol/B2: 4.31291  Sterimol/B3: 4.80728
  Sterimol/B4: 5.94798  Sterimol/L: 16.2317 
 
 Surface and Volume Properties
  Accessible surface: 535.536  Positive charged surface: 172.768  Negative charged surface: 362.769  Volume: 280.375
  Hydrophobic surface: 377.059  Hydrophilic surface: 158.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.