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


CHEMBRIDGE-ZINC00456210

 MMsINC code: MMs00620936
Type: Neutral
Formula: C9H10ClN3OS
SMILES:   Clc1ccc(nc1)NC(=S)NC(=O)CC
InChI:   InChI=1/C9H10ClN3OS/c1-2-8(14)13-9(15)12-7-4-3-6(10)5-11-7/h3-5H,2H2,1H3,(H2,11,12,13,14,15)

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)=82.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.718 g/mol  logS: -3.047  SlogP: 1.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00984835  Sterimol/B1: 2.36829  Sterimol/B2: 2.51484  Sterimol/B3: 3.44109
  Sterimol/B4: 4.39566  Sterimol/L: 15.67 
 
 Surface and Volume Properties
  Accessible surface: 436.824  Positive charged surface: 243.032  Negative charged surface: 193.792  Volume: 208.5
  Hydrophobic surface: 290.183  Hydrophilic surface: 146.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.