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


CHEMDIV-ZINC06810534

MMsINC code: MMs01038220

Type: Neutral
Formula: C20H20ClN3O2S
SMILES:   Clc1cnc(SCCC)nc1C(=O)N(Cc1ccccc1)Cc1occc1
InChI:   InChI=1/C20H20ClN3O2S/c1-2-11-27-20-22-12-17(21)18(23-20)19(25)24(14-16-9-6-10-26-16)13-15-7-4-3-5-8-15/h3-10,12H,2,11,13-14H2,1H3

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)=85.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.918 g/mol  logS: -6.65458  SlogP: 5.6005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142073  Sterimol/B1: 3.49462  Sterimol/B2: 3.68019  Sterimol/B3: 6.77939
  Sterimol/B4: 8.00101  Sterimol/L: 16.9526 
 
 Surface and Volume Properties
  Accessible surface: 655.346  Positive charged surface: 387.767  Negative charged surface: 267.578  Volume: 371.25
  Hydrophobic surface: 565.184  Hydrophilic surface: 90.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.