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


IFLAB-ZINC00126875

 MMsINC code: MMs01974533
Type: Neutral
Formula: C14H12ClNO4S
SMILES:   ClC(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C14H12ClNO4S/c15-14(11-4-2-1-3-5-11)10-21(19,20)13-8-6-12(7-9-13)16(17)18/h1-9,14H,10H2/t14-/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)=67.8336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.772 g/mol  logS: -4.84898  SlogP: 3.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108145  Sterimol/B1: 2.9696  Sterimol/B2: 3.07953  Sterimol/B3: 5.49685
  Sterimol/B4: 5.83694  Sterimol/L: 15.4911 
 
 Surface and Volume Properties
  Accessible surface: 519.811  Positive charged surface: 197.359  Negative charged surface: 322.452  Volume: 268.125
  Hydrophobic surface: 341.047  Hydrophilic surface: 178.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.