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


CHEMBRIDGE-ZINC00951925

 MMsINC code: MMs00647974
Type: Neutral
Formula: C18H18ClN3OS
SMILES:   Clc1cc(Nc2ncnc3sc4CC(CCc4c23)C)c(OC)cc1
InChI:   InChI=1/C18H18ClN3OS/c1-10-3-5-12-15(7-10)24-18-16(12)17(20-9-21-18)22-13-8-11(19)4-6-14(13)23-2/h4,6,8-10H,3,5,7H2,1-2H3,(H,20,21,22)/t10-/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)=81.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.881 g/mol  logS: -6.87295  SlogP: 5.22164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508634  Sterimol/B1: 3.3809  Sterimol/B2: 3.47445  Sterimol/B3: 3.85642
  Sterimol/B4: 7.71115  Sterimol/L: 15.4338 
 
 Surface and Volume Properties
  Accessible surface: 582.511  Positive charged surface: 362.476  Negative charged surface: 214.862  Volume: 323.75
  Hydrophobic surface: 489.88  Hydrophilic surface: 92.631
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.