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


CHEMDIV-ZINC06720491

 MMsINC code: MMs00999785
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1cc(Nc2nc(nc3sc4CCCCc4c23)C(OCC)=O)ccc1OC
InChI:   InChI=1/C20H20ClN3O3S/c1-3-27-20(25)18-23-17(22-11-8-9-14(26-2)13(21)10-11)16-12-6-4-5-7-15(12)28-19(16)24-18/h8-10H,3-7H2,1-2H3,(H,22,23,24)

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)=111.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -6.89849  SlogP: 5.15234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039303  Sterimol/B1: 2.0154  Sterimol/B2: 2.70493  Sterimol/B3: 4.20476
  Sterimol/B4: 13.6915  Sterimol/L: 15.4565 
 
 Surface and Volume Properties
  Accessible surface: 669.456  Positive charged surface: 430.045  Negative charged surface: 234.584  Volume: 367.75
  Hydrophobic surface: 564.151  Hydrophilic surface: 105.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.