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


PHARMEK-ZINC01294399

 MMsINC code: MMs02620882
Type: Neutral
Formula: C17H12ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)Nc1sccn1
InChI:   InChI=1/C17H12ClN3O2S/c18-13-6-4-11(5-7-13)15(22)20-14-3-1-2-12(10-14)16(23)21-17-19-8-9-24-17/h1-10H,(H,20,22)(H,19,21,23)

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)=85.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.821 g/mol  logS: -5.53052  SlogP: 4.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118222  Sterimol/B1: 2.44404  Sterimol/B2: 2.52438  Sterimol/B3: 3.10398
  Sterimol/B4: 8.23709  Sterimol/L: 19.7734 
 
 Surface and Volume Properties
  Accessible surface: 583.382  Positive charged surface: 274.552  Negative charged surface: 308.83  Volume: 306
  Hydrophobic surface: 476.256  Hydrophilic surface: 107.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.