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


NCID-ZINC01624303

 MMsINC code: MMs02271362
Type: Neutral
Formula: C14H10ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)Cc2ccc(cc2[N+](=O)[O-])C(O)=O)cc1
InChI:   InChI=1/C14H10ClNO6S/c15-11-3-5-12(6-4-11)23(21,22)8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8H2,(H,17,18)

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)=86.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.754 g/mol  logS: -4.78739  SlogP: 3.1867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027965  Sterimol/B1: 2.42717  Sterimol/B2: 2.98812  Sterimol/B3: 3.43422
  Sterimol/B4: 6.57197  Sterimol/L: 17.581 
 
 Surface and Volume Properties
  Accessible surface: 525.407  Positive charged surface: 203.098  Negative charged surface: 322.31  Volume: 276.125
  Hydrophobic surface: 321.905  Hydrophilic surface: 203.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02271363
NCID-ZINC01624303