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


ENAMINE-ZINC06590591

 MMsINC code: MMs01681803
Type: Neutral
Formula: C14H10ClN3OS2
SMILES:   Clc1cc(ccc1)-c1sc(C(=O)Nc2sccn2)c(n1)C
InChI:   InChI=1/C14H10ClN3OS2/c1-8-11(12(19)18-14-16-5-6-20-14)21-13(17-8)9-3-2-4-10(15)7-9/h2-7H,1H3,(H,16,18,19)

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)=49.4613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.839 g/mol  logS: -5.58213  SlogP: 4.48072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284483  Sterimol/B1: 2.1626  Sterimol/B2: 2.18638  Sterimol/B3: 2.51215
  Sterimol/B4: 7.64676  Sterimol/L: 17.9756 
 
 Surface and Volume Properties
  Accessible surface: 541.455  Positive charged surface: 257.112  Negative charged surface: 284.343  Volume: 279
  Hydrophobic surface: 464.274  Hydrophilic surface: 77.181
 
 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.