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


CHEMBLOCK-ZINC01426270

 MMsINC code: MMs00521122
Type: Neutral
Formula: C14H13FN2O4S
SMILES:   S(=O)(=O)(Nc1cccc(F)c1C)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H13FN2O4S/c1-10-13(15)3-2-4-14(10)16-22(20,21)9-11-5-7-12(8-6-11)17(18)19/h2-8,16H,9H2,1H3

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)=71.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.332 g/mol  logS: -4.23644  SlogP: 3.25062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574865  Sterimol/B1: 2.06536  Sterimol/B2: 2.60698  Sterimol/B3: 4.33888
  Sterimol/B4: 6.67023  Sterimol/L: 15.7075 
 
 Surface and Volume Properties
  Accessible surface: 511.69  Positive charged surface: 224.489  Negative charged surface: 287.2  Volume: 267
  Hydrophobic surface: 361.254  Hydrophilic surface: 150.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.