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


NCID-ZINC01752252

 MMsINC code: MMs02362573
Type: Neutral
Formula: C6H7N3O2S
SMILES:   s1cc(nc1NC(=O)C)C(=O)N
InChI:   InChI=1/C6H7N3O2S/c1-3(10)8-6-9-4(2-12-6)5(7)11/h2H,1H3,(H2,7,11)(H,8,9,10)

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)=15.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.207 g/mol  logS: -1.47074  SlogP: 0.2004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00917845  Sterimol/B1: 2.37484  Sterimol/B2: 2.37527  Sterimol/B3: 2.95281
  Sterimol/B4: 4.54533  Sterimol/L: 12.2675 
 
 Surface and Volume Properties
  Accessible surface: 354.912  Positive charged surface: 201.69  Negative charged surface: 153.221  Volume: 154
  Hydrophobic surface: 169.246  Hydrophilic surface: 185.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.