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


CHEMBRIDGE-ZINC01065394

 MMsINC code: MMs00656885
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1cccc(NC(=S)NC(=O)c2occc2)c1N1CCCCC1
InChI:   InChI=1/C17H18ClN3O2S/c18-12-6-4-7-13(15(12)21-9-2-1-3-10-21)19-17(24)20-16(22)14-8-5-11-23-14/h4-8,11H,1-3,9-10H2,(H2,19,20,22,24)

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)=177.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -5.98578  SlogP: 4.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683214  Sterimol/B1: 2.55781  Sterimol/B2: 3.27885  Sterimol/B3: 4.11051
  Sterimol/B4: 9.20759  Sterimol/L: 16.3051 
 
 Surface and Volume Properties
  Accessible surface: 585.942  Positive charged surface: 328.932  Negative charged surface: 257.009  Volume: 320.25
  Hydrophobic surface: 464.453  Hydrophilic surface: 121.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.