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


CHEMBRIDGE-ZINC01070297

 MMsINC code: MMs00658015
Type: Neutral
Formula: C22H25ClN4O2S
SMILES:   Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1NC(=S)NC(=O)C(C)C
InChI:   InChI=1/C22H25ClN4O2S/c1-15(2)20(28)25-22(30)24-18-5-3-4-6-19(18)26-11-13-27(14-12-26)21(29)16-7-9-17(23)10-8-16/h3-10,15H,11-14H2,1-2H3,(H2,24,25,28,30)

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)=224.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.987 g/mol  logS: -6.10638  SlogP: 3.7714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100846  Sterimol/B1: 3.20205  Sterimol/B2: 3.6187  Sterimol/B3: 6.15522
  Sterimol/B4: 8.81494  Sterimol/L: 18.0461 
 
 Surface and Volume Properties
  Accessible surface: 716.872  Positive charged surface: 414.305  Negative charged surface: 302.568  Volume: 410.125
  Hydrophobic surface: 544.953  Hydrophilic surface: 171.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.