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


ENAMINE-ZINC03472748

 MMsINC code: MMs01461989
Type: Neutral
Formula: C14H11ClN2O5S
SMILES:   Clc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H11ClN2O5S/c15-11-2-1-10(6-12(11)17(20)21)16-13(18)7-22-14(19)5-9-3-4-23-8-9/h1-4,6,8H,5,7H2,(H,16,18)

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)=89.6318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.77 g/mol  logS: -5.00278  SlogP: 3.03407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274531  Sterimol/B1: 2.93876  Sterimol/B2: 3.09599  Sterimol/B3: 3.78068
  Sterimol/B4: 5.56967  Sterimol/L: 19.2238 
 
 Surface and Volume Properties
  Accessible surface: 570.528  Positive charged surface: 248.15  Negative charged surface: 322.378  Volume: 286.625
  Hydrophobic surface: 418.88  Hydrophilic surface: 151.648
 
 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.