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


CHEMSTAR-ZINC00503237

 MMsINC code: MMs01075500
Type: Neutral
Formula: C12H16N2OS2
SMILES:   s1cccc1C(=O)NC(=S)NC1CCCCC1
InChI:   InChI=1/C12H16N2OS2/c15-11(10-7-4-8-17-10)14-12(16)13-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H2,13,14,15,16)

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)=47.0907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.405 g/mol  logS: -4.27231  SlogP: 2.6851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406525  Sterimol/B1: 3.23087  Sterimol/B2: 3.36218  Sterimol/B3: 3.76866
  Sterimol/B4: 3.97593  Sterimol/L: 16.1821 
 
 Surface and Volume Properties
  Accessible surface: 484.932  Positive charged surface: 278.941  Negative charged surface: 205.991  Volume: 246.375
  Hydrophobic surface: 377.955  Hydrophilic surface: 106.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.