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


ENAMINE-ZINC06606281

 MMsINC code: MMs01684991
Type: Neutral
Formula: C17H15ClN4O2S2
SMILES:   Clc1ccc(NC(=O)CC2S\C(=N/c3sccn3)\N(CC=C)C2=O)cc1
InChI:   InChI=1/C17H15ClN4O2S2/c1-2-8-22-15(24)13(26-17(22)21-16-19-7-9-25-16)10-14(23)20-12-5-3-11(18)4-6-12/h2-7,9,13H,1,8,10H2,(H,20,23)/b21-17-/t13-/m0/s1

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)=76.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.918 g/mol  logS: -5.73998  SlogP: 3.9428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449736  Sterimol/B1: 2.49153  Sterimol/B2: 2.79356  Sterimol/B3: 4.92482
  Sterimol/B4: 9.07428  Sterimol/L: 17.7431 
 
 Surface and Volume Properties
  Accessible surface: 640.091  Positive charged surface: 334.387  Negative charged surface: 305.704  Volume: 344
  Hydrophobic surface: 459.214  Hydrophilic surface: 180.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.