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


CHEMDIV-ZINC02465613

 MMsINC code: MMs00878132
Type: Neutral
Formula: C18H12ClN3O2S
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C18H12ClN3O2S/c19-11-4-1-3-10(7-11)15-8-14(22-24-15)17(23)21-18-13(9-20)12-5-2-6-16(12)25-18/h1,3-4,7-8H,2,5-6H2,(H,21,23)

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)=103.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.832 g/mol  logS: -6.17314  SlogP: 4.66912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00529672  Sterimol/B1: 2.64334  Sterimol/B2: 2.86295  Sterimol/B3: 4.67677
  Sterimol/B4: 6.03997  Sterimol/L: 19.6103 
 
 Surface and Volume Properties
  Accessible surface: 599.577  Positive charged surface: 293.652  Negative charged surface: 305.925  Volume: 318.625
  Hydrophobic surface: 462.595  Hydrophilic surface: 136.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.