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


NCID-ZINC01684916

 MMsINC code: MMs02318217
Type: Neutral
Formula: C5H6N2OS
SMILES:   S(C)C1=NC(=O)NC=C1
InChI:   InChI=1/C5H6N2OS/c1-9-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)

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)=-3.76679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.182 g/mol  logS: -1.71444  SlogP: 0.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215584  Sterimol/B1: 2.37503  Sterimol/B2: 2.37508  Sterimol/B3: 3.96137
  Sterimol/B4: 4.27303  Sterimol/L: 9.97156 
 
 Surface and Volume Properties
  Accessible surface: 301.736  Positive charged surface: 152.28  Negative charged surface: 149.456  Volume: 125.125
  Hydrophobic surface: 162.404  Hydrophilic surface: 139.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.