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


ASINEX-ZINC00907280

 MMsINC code: MMs00215439
Type: Neutral
Formula: C21H22ClN5O2S
SMILES:   Clc1cccc(NC(=O)CSc2nnc(n2CC2OCCC2)-c2ccncc2)c1C
InChI:   InChI=1/C21H22ClN5O2S/c1-14-17(22)5-2-6-18(14)24-19(28)13-30-21-26-25-20(15-7-9-23-10-8-15)27(21)12-16-4-3-11-29-16/h2,5-10,16H,3-4,11-13H2,1H3,(H,24,28)/t16-/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)=106.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.959 g/mol  logS: -6.51426  SlogP: 4.47812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019213  Sterimol/B1: 3.01169  Sterimol/B2: 3.48067  Sterimol/B3: 3.57744
  Sterimol/B4: 8.76065  Sterimol/L: 20.2402 
 
 Surface and Volume Properties
  Accessible surface: 705.977  Positive charged surface: 449.142  Negative charged surface: 256.835  Volume: 397.75
  Hydrophobic surface: 592.033  Hydrophilic surface: 113.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.