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


PUBCHEM-ZINC03122230

 MMsINC code: MMs02996792
Type: Neutral
Formula: C14H10Cl4N2O2S2
SMILES:   Clc1ccc(SC(NSc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1
InChI:   InChI=1/C14H10Cl4N2O2S2/c15-9-5-7-10(8-6-9)23-13(14(16,17)18)19-24-12-4-2-1-3-11(12)20(21)22/h1-8,13,19H/t13-/m0/s1

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)=153.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.19 g/mol  logS: -8.73232  SlogP: 6.7534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941603  Sterimol/B1: 3.46146  Sterimol/B2: 3.83495  Sterimol/B3: 4.52114
  Sterimol/B4: 7.54288  Sterimol/L: 15.532 
 
 Surface and Volume Properties
  Accessible surface: 593.563  Positive charged surface: 172.624  Negative charged surface: 420.939  Volume: 333.375
  Hydrophobic surface: 366.922  Hydrophilic surface: 226.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.