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


NCID-ZINC01624303

 MMsINC code: MMs02271363
Type: Ionized
Formula: C14H9ClNO6S-
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)/p-1

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)=76.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.746 g/mol  logS: -5.04784  SlogP: 1.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347209  Sterimol/B1: 2.76883  Sterimol/B2: 3.09729  Sterimol/B3: 3.6992
  Sterimol/B4: 6.23165  Sterimol/L: 16.9891 
 
 Surface and Volume Properties
  Accessible surface: 514.185  Positive charged surface: 163.929  Negative charged surface: 350.256  Volume: 278.5
  Hydrophobic surface: 315.653  Hydrophilic surface: 198.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02271362
NCID-ZINC01624303