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


IFLAB-ZINC04392275

 MMsINC code: MMs02051285
Type: Neutral
Formula: C18H17ClN4OS2
SMILES:   Clc1ccccc1CNC(=O)CSc1nnc(cc1)-c1sc(nc1C)C
InChI:   InChI=1/C18H17ClN4OS2/c1-11-18(26-12(2)21-11)15-7-8-17(23-22-15)25-10-16(24)20-9-13-5-3-4-6-14(13)19/h3-8H,9-10H2,1-2H3,(H,20,24)

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)=77.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.946 g/mol  logS: -5.66627  SlogP: 4.54524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230367  Sterimol/B1: 2.38061  Sterimol/B2: 3.49945  Sterimol/B3: 4.74385
  Sterimol/B4: 7.59746  Sterimol/L: 20.8032 
 
 Surface and Volume Properties
  Accessible surface: 678.564  Positive charged surface: 346.406  Negative charged surface: 332.158  Volume: 357.5
  Hydrophobic surface: 551.217  Hydrophilic surface: 127.347
 
 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.