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


PUBCHEM-ZINC02840954

 MMsINC code: MMs02935206
Type: Neutral
Formula: C22H24ClN5O2S
SMILES:   Clc1ccc(cc1)C(=O)NCc1nnc(SCC(=O)Nc2ccccc2CC)n1CC
InChI:   InChI=1/C22H24ClN5O2S/c1-3-15-7-5-6-8-18(15)25-20(29)14-31-22-27-26-19(28(22)4-2)13-24-21(30)16-9-11-17(23)12-10-16/h5-12H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,29)

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)=77.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.986 g/mol  logS: -6.98  SlogP: 4.70737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472984  Sterimol/B1: 2.20961  Sterimol/B2: 3.73772  Sterimol/B3: 6.17121
  Sterimol/B4: 8.27211  Sterimol/L: 22.211 
 
 Surface and Volume Properties
  Accessible surface: 766.279  Positive charged surface: 410.409  Negative charged surface: 355.87  Volume: 421.625
  Hydrophobic surface: 579.832  Hydrophilic surface: 186.447
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.