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


KEYORGANICS-ZINC04051492

 MMsINC code: MMs02119401
Type: Neutral
Formula: C15H11ClN2O2S
SMILES:   Clc1n(c2c(cccc2)c1\C=N\OC(=O)c1sccc1)C
InChI:   InChI=1/C15H11ClN2O2S/c1-18-12-6-3-2-5-10(12)11(14(18)16)9-17-20-15(19)13-7-4-8-21-13/h2-9H,1H3/b17-9+

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)=89.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.784 g/mol  logS: -4.71835  SlogP: 4.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00256663  Sterimol/B1: 2.18012  Sterimol/B2: 2.23026  Sterimol/B3: 2.5131
  Sterimol/B4: 7.75435  Sterimol/L: 17.1295 
 
 Surface and Volume Properties
  Accessible surface: 538.298  Positive charged surface: 256.607  Negative charged surface: 276.131  Volume: 277.125
  Hydrophobic surface: 478.355  Hydrophilic surface: 59.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.