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


MAYBRIDGE-ZINC00122741

 MMsINC code: MMs02135578
Type: Neutral
Formula: C9H8N2OS2
SMILES:   s1cc(nc1-c1nc(sc1)C)C(=O)C
InChI:   InChI=1/C9H8N2OS2/c1-5(12)7-3-14-9(11-7)8-4-13-6(2)10-8/h3-4H,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)=40.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.308 g/mol  logS: -2.23608  SlogP: 2.77762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153608  Sterimol/B1: 2.37721  Sterimol/B2: 2.51199  Sterimol/B3: 2.53694
  Sterimol/B4: 6.30914  Sterimol/L: 12.7669 
 
 Surface and Volume Properties
  Accessible surface: 418.859  Positive charged surface: 194.067  Negative charged surface: 224.793  Volume: 193.75
  Hydrophobic surface: 344.494  Hydrophilic surface: 74.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.