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


PUBCHEM-ZINC06023053

 MMsINC code: MMs03498323
Type: Neutral
Formula: C10H15NS2
SMILES:   s1cc(nc1SCC=C)C(C)(C)C
InChI:   InChI=1/C10H15NS2/c1-5-6-12-9-11-8(7-13-9)10(2,3)4/h5,7H,1,6H2,2-4H3

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)=30.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.369 g/mol  logS: -3.29258  SlogP: 3.7187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741321  Sterimol/B1: 2.22451  Sterimol/B2: 3.69676  Sterimol/B3: 3.85785
  Sterimol/B4: 4.92673  Sterimol/L: 14.4117 
 
 Surface and Volume Properties
  Accessible surface: 440.904  Positive charged surface: 242.497  Negative charged surface: 198.408  Volume: 213.875
  Hydrophobic surface: 276.537  Hydrophilic surface: 164.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.