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


PEAKDALE-ZINC01502643

 MMsINC code: MMs02612822
Type: Neutral
Formula: C22H22ClN5O3S
SMILES:   Clc1ccc(cc1)-c1cnc(nc1)N1CCN(S(=O)(=O)c2ccc(NC(=O)C)cc2)CC1
InChI:   InChI=1/C22H22ClN5O3S/c1-16(29)26-20-6-8-21(9-7-20)32(30,31)28-12-10-27(11-13-28)22-24-14-18(15-25-22)17-2-4-19(23)5-3-17/h2-9,14-15H,10-13H2,1H3,(H,26,29)

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)=134.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.969 g/mol  logS: -6.04375  SlogP: 3.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024547  Sterimol/B1: 2.45855  Sterimol/B2: 2.94601  Sterimol/B3: 5.2096
  Sterimol/B4: 5.73629  Sterimol/L: 25.4233 
 
 Surface and Volume Properties
  Accessible surface: 729.68  Positive charged surface: 419.948  Negative charged surface: 299.011  Volume: 414.25
  Hydrophobic surface: 592.218  Hydrophilic surface: 137.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.