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


NCID-ZINC01649681

 MMsINC code: MMs02289618
Type: Neutral
Formula: C5H4N2O2S2
SMILES:   S1SCC=2NC(=O)NC(=O)C1=2
InChI:   InChI=1/C5H4N2O2S2/c8-4-3-2(1-10-11-3)6-5(9)7-4/h1H2,(H2,6,7,8,9)

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)=-1.74941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -3.02192  SlogP: 0.4324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329701  Sterimol/B1: 2.50034  Sterimol/B2: 2.75183  Sterimol/B3: 3.27669
  Sterimol/B4: 4.95548  Sterimol/L: 9.55995 
 
 Surface and Volume Properties
  Accessible surface: 308.194  Positive charged surface: 131.099  Negative charged surface: 177.095  Volume: 136.375
  Hydrophobic surface: 97.8364  Hydrophilic surface: 210.3576
 
 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.