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


IFLAB-ZINC00127231

 MMsINC code: MMs01974538
Type: Neutral
Formula: C13H14ClN3OS
SMILES:   Clc1cc2sc(nc2cc1)N1CCN(CC1)C(=O)C
InChI:   InChI=1/C13H14ClN3OS/c1-9(18)16-4-6-17(7-5-16)13-15-11-3-2-10(14)8-12(11)19-13/h2-3,8H,4-7H2,1H3

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)=92.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.794 g/mol  logS: -3.55621  SlogP: 2.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437174  Sterimol/B1: 2.20417  Sterimol/B2: 2.99802  Sterimol/B3: 4.29092
  Sterimol/B4: 4.73759  Sterimol/L: 16.7033 
 
 Surface and Volume Properties
  Accessible surface: 494.829  Positive charged surface: 281.801  Negative charged surface: 213.029  Volume: 258.875
  Hydrophobic surface: 420.13  Hydrophilic surface: 74.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.