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


CHEMBLOCK-ZINC00567020

 MMsINC code: MMs00505534
Type: Neutral
Formula: C15H11ClN4O2S
SMILES:   Clc1ncccc1C(=O)Nc1sc2cc(NC(=O)C)ccc2n1
InChI:   InChI=1/C15H11ClN4O2S/c1-8(21)18-9-4-5-11-12(7-9)23-15(19-11)20-14(22)10-3-2-6-17-13(10)16/h2-7H,1H3,(H,18,21)(H,19,20,22)

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)=75.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.798 g/mol  logS: -4.63858  SlogP: 3.5554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00439863  Sterimol/B1: 2.51536  Sterimol/B2: 2.59223  Sterimol/B3: 2.9756
  Sterimol/B4: 5.80805  Sterimol/L: 19.0701 
 
 Surface and Volume Properties
  Accessible surface: 556.582  Positive charged surface: 288.108  Negative charged surface: 268.473  Volume: 289
  Hydrophobic surface: 421.697  Hydrophilic surface: 134.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.