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


PUBCHEM-ZINC03120096

 MMsINC code: MMs02996259
Type: Neutral
Formula: C15H10ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/Nc2cc([N+](=O)[O-])ccc2)\C#N)cc1
InChI:   InChI=1/C15H10ClN3O4S/c16-11-4-6-14(7-5-11)24(22,23)15(9-17)10-18-12-2-1-3-13(8-12)19(20)21/h1-8,10,18H/b15-10-

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)=88.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.781 g/mol  logS: -5.35638  SlogP: 3.49898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647572  Sterimol/B1: 2.9596  Sterimol/B2: 4.87408  Sterimol/B3: 4.89114
  Sterimol/B4: 6.27635  Sterimol/L: 15.1358 
 
 Surface and Volume Properties
  Accessible surface: 552.573  Positive charged surface: 174.174  Negative charged surface: 378.399  Volume: 295.5
  Hydrophobic surface: 351.149  Hydrophilic surface: 201.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.