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


CHEMBRIDGE-ZINC02871415

 MMsINC code: MMs00730321
Type: Neutral
Formula: C10H14N2OS2
SMILES:   s1cc(nc1SCC(=O)N1CCCC1)C
InChI:   InChI=1/C10H14N2OS2/c1-8-6-14-10(11-8)15-7-9(13)12-4-2-3-5-12/h6H,2-5,7H2,1H3

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)=33.0494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.367 g/mol  logS: -2.81  SlogP: 2.16602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218254  Sterimol/B1: 2.77625  Sterimol/B2: 2.89929  Sterimol/B3: 3.91936
  Sterimol/B4: 3.92845  Sterimol/L: 15.5292 
 
 Surface and Volume Properties
  Accessible surface: 463.687  Positive charged surface: 285.243  Negative charged surface: 178.444  Volume: 222.75
  Hydrophobic surface: 365.393  Hydrophilic surface: 98.294
 
 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.