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


PUBCHEM-ZINC03016881

 MMsINC code: MMs02980203
Type: Neutral
Formula: C15H12ClFN2O3S
SMILES:   Clc1cccc(F)c1CSCC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H12ClFN2O3S/c16-13-5-2-6-14(17)12(13)8-23-9-15(20)18-10-3-1-4-11(7-10)19(21)22/h1-7H,8-9H2,(H,18,20)

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)=83.9239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.789 g/mol  logS: -6.16625  SlogP: 4.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415304  Sterimol/B1: 2.55971  Sterimol/B2: 3.66336  Sterimol/B3: 4.59746
  Sterimol/B4: 5.87932  Sterimol/L: 18.9296 
 
 Surface and Volume Properties
  Accessible surface: 578.671  Positive charged surface: 253.833  Negative charged surface: 324.838  Volume: 293.375
  Hydrophobic surface: 423.143  Hydrophilic surface: 155.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.