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


CHEMBLOCK-ZINC02339135

 MMsINC code: MMs00531252
Type: Neutral
Formula: C19H13ClN4O2S
SMILES:   Clc1ccc(cc1)CSc1nc2NC(=O)N(C(=O)c2cn1)c1ccccc1
InChI:   InChI=1/C19H13ClN4O2S/c20-13-8-6-12(7-9-13)11-27-18-21-10-15-16(22-18)23-19(26)24(17(15)25)14-4-2-1-3-5-14/h1-10H,11H2,(H,21,22,23,26)

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)=46.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.858 g/mol  logS: -6.99522  SlogP: 4.881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377606  Sterimol/B1: 3.07695  Sterimol/B2: 3.61816  Sterimol/B3: 3.62731
  Sterimol/B4: 4.95236  Sterimol/L: 21.9788 
 
 Surface and Volume Properties
  Accessible surface: 641.098  Positive charged surface: 326.592  Negative charged surface: 314.506  Volume: 341.625
  Hydrophobic surface: 465.029  Hydrophilic surface: 176.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.