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


ENAMINE-ZINC04313399

 MMsINC code: MMs01538257
Type: Neutral
Formula: C14H10ClN3OS2
SMILES:   Clc1ccc(NC(=O)CSc2ncnc3sccc23)cc1
InChI:   InChI=1/C14H10ClN3OS2/c15-9-1-3-10(4-2-9)18-12(19)7-21-14-11-5-6-20-13(11)16-8-17-14/h1-6,8H,7H2,(H,18,19)

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)=62.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.839 g/mol  logS: -6.61605  SlogP: 4.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135896  Sterimol/B1: 2.097  Sterimol/B2: 3.18503  Sterimol/B3: 3.54251
  Sterimol/B4: 5.7594  Sterimol/L: 18.6715 
 
 Surface and Volume Properties
  Accessible surface: 547.631  Positive charged surface: 253.643  Negative charged surface: 289.105  Volume: 280.75
  Hydrophobic surface: 406.309  Hydrophilic surface: 141.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.