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


COMGENEX-ZINC06774518

MMsINC code: MMs01206562

Type: Neutral
Formula: C16H13Cl2NO4S
SMILES:   Clc1cc(OS(=O)(=O)CCC)c(cc1)-c1oc2c(n1)cc(Cl)cc2
InChI:   InChI=1/C16H13Cl2NO4S/c1-2-7-24(20,21)23-15-9-11(18)3-5-12(15)16-19-13-8-10(17)4-6-14(13)22-16/h3-6,8-9H,2,7H2,1H3

Download   format file 
Drug Similarity  |  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)=68.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.255 g/mol  logS: -6.97158  SlogP: 4.9202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386012  Sterimol/B1: 2.49752  Sterimol/B2: 2.64009  Sterimol/B3: 3.62992
  Sterimol/B4: 8.1014  Sterimol/L: 16.6351 
 
 Surface and Volume Properties
  Accessible surface: 578.168  Positive charged surface: 251.03  Negative charged surface: 327.138  Volume: 312.5
  Hydrophobic surface: 472.459  Hydrophilic surface: 105.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.