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


IBS-ZINC02364395

 MMsINC code: MMs01844227
Type: Neutral
Formula: C22H17ClN6O2S
SMILES:   Clc1ccc(-n2c(nnc2SCC(=O)Nc2ccc(cc2)C(=O)N)-c2ncccc2)cc1
InChI:   InChI=1/C22H17ClN6O2S/c23-15-6-10-17(11-7-15)29-21(18-3-1-2-12-25-18)27-28-22(29)32-13-19(30)26-16-8-4-14(5-9-16)20(24)31/h1-12H,13H2,(H2,24,31)(H,26,30)

Download   format file 
Drug Similarity  |  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)=123.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.937 g/mol  logS: -7.70355  SlogP: 3.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213248  Sterimol/B1: 2.50565  Sterimol/B2: 3.01924  Sterimol/B3: 4.09475
  Sterimol/B4: 9.87519  Sterimol/L: 21.9274 
 
 Surface and Volume Properties
  Accessible surface: 734.292  Positive charged surface: 388.398  Negative charged surface: 345.895  Volume: 404.5
  Hydrophobic surface: 513.54  Hydrophilic surface: 220.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.