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


NCID-ZINC01593003

MMsINC code: MMs02247320

Type: Neutral
Formula: C7H10N2OS
SMILES:   s1cc(nc1CC)CC(=O)N
InChI:   InChI=1/C7H10N2OS/c1-2-7-9-5(4-11-7)3-6(8)10/h4H,2-3H2,1H3,(H2,8,10)

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)=20.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: -0.91508  SlogP: 0.73324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073869  Sterimol/B1: 2.40975  Sterimol/B2: 2.52603  Sterimol/B3: 3.5167
  Sterimol/B4: 5.33155  Sterimol/L: 11.2393 
 
 Surface and Volume Properties
  Accessible surface: 362.686  Positive charged surface: 236.728  Negative charged surface: 125.959  Volume: 158.375
  Hydrophobic surface: 229.279  Hydrophilic surface: 133.407
 
 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.