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


CHEMBRIDGE-ZINC01910383

 MMsINC code: MMs00699849
Type: Neutral
Formula: C24H22ClN3OS
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2ncnc3sc4CC(CCc4c23)C)cc1
InChI:   InChI=1/C24H22ClN3OS/c1-15-2-11-20-21(12-15)30-24-22(20)23(26-14-27-24)28-18-7-9-19(10-8-18)29-13-16-3-5-17(25)6-4-16/h3-10,14-15H,2,11-13H2,1H3,(H,26,27,28)/t15-/m1/s1

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)=102.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.979 g/mol  logS: -8.64085  SlogP: 7.05844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232615  Sterimol/B1: 2.49819  Sterimol/B2: 3.30307  Sterimol/B3: 3.47936
  Sterimol/B4: 7.88641  Sterimol/L: 22.939 
 
 Surface and Volume Properties
  Accessible surface: 707.877  Positive charged surface: 401.935  Negative charged surface: 300.773  Volume: 403.625
  Hydrophobic surface: 610.993  Hydrophilic surface: 96.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.