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


ENAMINE-ZINC03461406

 MMsINC code: MMs01457330
Type: Neutral
Formula: C15H16N4S3
SMILES:   s1c(nnc1SCc1nc(sc1)C)Nc1ccc(cc1)CC
InChI:   InChI=1/C15H16N4S3/c1-3-11-4-6-12(7-5-11)17-14-18-19-15(22-14)21-9-13-8-20-10(2)16-13/h4-8H,3,9H2,1-2H3,(H,17,18)

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)=51.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.519 g/mol  logS: -6.33843  SlogP: 5.16769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308088  Sterimol/B1: 2.33609  Sterimol/B2: 3.55724  Sterimol/B3: 4.04389
  Sterimol/B4: 6.27606  Sterimol/L: 20.6029 
 
 Surface and Volume Properties
  Accessible surface: 616.752  Positive charged surface: 321.019  Negative charged surface: 295.733  Volume: 314.125
  Hydrophobic surface: 478.215  Hydrophilic surface: 138.537
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.