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


ASINEX-ZINC02497169

 MMsINC code: MMs00273527
Type: Neutral
Formula: C13H16N2OS2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SCCCC
InChI:   InChI=1/C13H16N2OS2/c1-3-4-7-17-13-15-11-6-5-10(14-9(2)16)8-12(11)18-13/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)

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)=34.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.416 g/mol  logS: -4.94678  SlogP: 4.1469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126216  Sterimol/B1: 2.57211  Sterimol/B2: 2.67603  Sterimol/B3: 3.67646
  Sterimol/B4: 4.91668  Sterimol/L: 18.4319 
 
 Surface and Volume Properties
  Accessible surface: 536.917  Positive charged surface: 320.518  Negative charged surface: 216.399  Volume: 261.75
  Hydrophobic surface: 400.99  Hydrophilic surface: 135.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.