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


IBS-ZINC02211954

 MMsINC code: MMs01804270
Type: Neutral
Formula: C22H15ClN6O2S
SMILES:   Clc1ccc(S(=O)(=O)c2c3nc4c(nc3n(\N=C\c3ncccc3)c2N)cccc4)cc1
InChI:   InChI=1/C22H15ClN6O2S/c23-14-8-10-16(11-9-14)32(30,31)20-19-22(28-18-7-2-1-6-17(18)27-19)29(21(20)24)26-13-15-5-3-4-12-25-15/h1-13H,24H2/b26-13+

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)=156.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.921 g/mol  logS: -6.17931  SlogP: 3.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130296  Sterimol/B1: 2.79518  Sterimol/B2: 4.78382  Sterimol/B3: 5.08326
  Sterimol/B4: 11.801  Sterimol/L: 16.3783 
 
 Surface and Volume Properties
  Accessible surface: 708.047  Positive charged surface: 349.039  Negative charged surface: 359.008  Volume: 394.5
  Hydrophobic surface: 552.43  Hydrophilic surface: 155.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.