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


ENAMINE-ZINC00337308

 MMsINC code: MMs01228509
Type: Neutral
Formula: C13H11ClN2O2S
SMILES:   Clc1ccc(cc1NSc1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C13H11ClN2O2S/c1-9-6-7-10(14)11(8-9)15-19-13-5-3-2-4-12(13)16(17)18/h2-8,15H,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)=105.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.762 g/mol  logS: -5.92587  SlogP: 4.67582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074084  Sterimol/B1: 2.47329  Sterimol/B2: 2.98669  Sterimol/B3: 4.40477
  Sterimol/B4: 6.19622  Sterimol/L: 14.4556 
 
 Surface and Volume Properties
  Accessible surface: 488.761  Positive charged surface: 208.42  Negative charged surface: 280.341  Volume: 254.25
  Hydrophobic surface: 414.808  Hydrophilic surface: 73.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.