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


OAKWOOD-ZINC04298817

 MMsINC code: MMs02552365
Type: Neutral
Formula: C8H14N2OS
SMILES:   s1cc(nc1CNCCOC)C
InChI:   InChI=1/C8H14N2OS/c1-7-6-12-8(10-7)5-9-3-4-11-2/h6,9H,3-5H2,1-2H3

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)=34.5312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.279 g/mol  logS: -0.28286  SlogP: 1.45392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849798  Sterimol/B1: 2.21677  Sterimol/B2: 3.10178  Sterimol/B3: 4.30892
  Sterimol/B4: 5.24974  Sterimol/L: 13.8639 
 
 Surface and Volume Properties
  Accessible surface: 429.931  Positive charged surface: 314.688  Negative charged surface: 115.242  Volume: 186.75
  Hydrophobic surface: 388.275  Hydrophilic surface: 41.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02552366
OAKWOOD-ZINC04298817