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


ASINEX-ZINC00303677

 MMsINC code: MMs00114484
Type: Neutral
Formula: C13H16N2OS2
SMILES:   s1c2c(nc1SCC(=O)N(CC)CC)cccc2
InChI:   InChI=1/C13H16N2OS2/c1-3-15(4-2)12(16)9-17-13-14-10-7-5-6-8-11(10)18-13/h5-8H,3-4,9H2,1-2H3

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)=37.9918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.416 g/mol  logS: -4.41413  SlogP: 3.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342526  Sterimol/B1: 2.28302  Sterimol/B2: 2.86626  Sterimol/B3: 3.96829
  Sterimol/B4: 5.8546  Sterimol/L: 16.6498 
 
 Surface and Volume Properties
  Accessible surface: 512.524  Positive charged surface: 292.665  Negative charged surface: 219.859  Volume: 264.625
  Hydrophobic surface: 369.411  Hydrophilic surface: 143.113
 
 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.