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


PUBCHEM-ZINC03076363

 MMsINC code: MMs02990282
Type: Neutral
Formula: C4H4N2OS
SMILES:   s1ccnc1NC=O
InChI:   InChI=1/C4H4N2OS/c7-3-6-4-5-1-2-8-4/h1-3H,(H,5,6,7)

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)=10.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.155 g/mol  logS: -0.95462  SlogP: 0.7114  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.74181e-07  Sterimol/B1: 2.18348  Sterimol/B2: 2.18652  Sterimol/B3: 2.504
  Sterimol/B4: 4.60649  Sterimol/L: 9.78584 
 
 Surface and Volume Properties
  Accessible surface: 278.22  Positive charged surface: 166.485  Negative charged surface: 111.735  Volume: 107
  Hydrophobic surface: 169.877  Hydrophilic surface: 108.343
 
 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.