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


NCID-ZINC01620683

 MMsINC code: MMs02268776
Type: Tautomer
Formula: C8H10N2O2S
SMILES:   s1cc(nc1N/C(/O)=C\C(=O)C)C
InChI:   InChI=1/C8H10N2O2S/c1-5-4-13-8(9-5)10-7(12)3-6(2)11/h3-4,12H,1-2H3,(H,9,10)/b7-3+

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)=25.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -1.54067  SlogP: 1.85182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133849  Sterimol/B1: 2.45582  Sterimol/B2: 2.49175  Sterimol/B3: 2.51545
  Sterimol/B4: 5.36051  Sterimol/L: 13.2393 
 
 Surface and Volume Properties
  Accessible surface: 396.889  Positive charged surface: 231.735  Negative charged surface: 165.154  Volume: 178.625
  Hydrophobic surface: 295.162  Hydrophilic surface: 101.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs02268775
NCID-ZINC01620683