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


ALFAAESAR-ZINC02560514

 MMsINC code: MMs00023749
Type: Neutral
Formula: C4H6N2O2S
SMILES:   S(=O)(=O)(n1ccnc1)C
InChI:   InChI=1/C4H6N2O2S/c1-9(7,8)6-3-2-5-4-6/h2-4H,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)=24.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.17 g/mol  logS: -0.1062  SlogP: -0.3092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185493  Sterimol/B1: 2.15162  Sterimol/B2: 3.15885  Sterimol/B3: 4.01105
  Sterimol/B4: 4.12469  Sterimol/L: 9.51051 
 
 Surface and Volume Properties
  Accessible surface: 292.628  Positive charged surface: 170.259  Negative charged surface: 122.37  Volume: 118.875
  Hydrophobic surface: 187.17  Hydrophilic surface: 105.458
 
 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.