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


NIH-ZINC04001760

 MMsINC code: MMs02526556
Type: Ionized
Formula: C13H8Cl2NO5S-
SMILES:   Clc1cc(S(=O)(=O)Nc2cc(O)c(cc2)C(=O)[O-])ccc1Cl
InChI:   InChI=1/C13H9Cl2NO5S/c14-10-4-2-8(6-11(10)15)22(20,21)16-7-1-3-9(13(18)19)12(17)5-7/h1-6,16-17H,(H,18,19)/p-1

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)=9.90395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.181 g/mol  logS: -4.3832  SlogP: 1.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27715  Sterimol/B1: 3.55002  Sterimol/B2: 3.62215  Sterimol/B3: 4.99273
  Sterimol/B4: 6.96338  Sterimol/L: 12.2985 
 
 Surface and Volume Properties
  Accessible surface: 504.369  Positive charged surface: 161.318  Negative charged surface: 343.051  Volume: 272.25
  Hydrophobic surface: 306.72  Hydrophilic surface: 197.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02526555
NIH-ZINC04001760