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


PUBCHEM-ZINC03121891

 MMsINC code: MMs02996600
Type: Tautomer
Formula: C21H15ClN2O6S
SMILES:   Clc1ccc(N/C(/O)=C(\S(=O)(=O)c2ccccc2)/C(=O)c2ccc([N+](=O)[O-
])cc2)cc1
InChI:   InChI=1/C21H15ClN2O6S/c22-15-8-10-16(11-9-15)23-21(26)20(31(29,30)18-4-2-1-3-5-18)19(25)14-6-12-17(13-7-14)24(27)28/h1-13,23,26H/b21-20-

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)=134.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.878 g/mol  logS: -7.04155  SlogP: 4.744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303138  Sterimol/B1: 2.66463  Sterimol/B2: 5.52385  Sterimol/B3: 5.95167
  Sterimol/B4: 6.84007  Sterimol/L: 14.0137 
 
 Surface and Volume Properties
  Accessible surface: 614.475  Positive charged surface: 246.628  Negative charged surface: 367.846  Volume: 376.875
  Hydrophobic surface: 421.944  Hydrophilic surface: 192.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02996597
PUBCHEM-ZINC03121891