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


CHEMDIV-ZINC06752338

 MMsINC code: MMs01015501
Type: Neutral
Formula: C20H21ClN4O2S
SMILES:   Clc1cc(ccc1)CSc1nc2c(n1CC(=O)NCC1OCCC1)cncc2
InChI:   InChI=1/C20H21ClN4O2S/c21-15-4-1-3-14(9-15)13-28-20-24-17-6-7-22-11-18(17)25(20)12-19(26)23-10-16-5-2-8-27-16/h1,3-4,6-7,9,11,16H,2,5,8,10,12-13H2,(H,23,26)/t16-/m0/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)=55.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.933 g/mol  logS: -5.43337  SlogP: 4.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689364  Sterimol/B1: 2.36478  Sterimol/B2: 3.53602  Sterimol/B3: 5.53674
  Sterimol/B4: 11.9651  Sterimol/L: 16.4131 
 
 Surface and Volume Properties
  Accessible surface: 710.3  Positive charged surface: 458.795  Negative charged surface: 251.506  Volume: 379.75
  Hydrophobic surface: 596.844  Hydrophilic surface: 113.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.