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


PUBCHEM-ZINC00229881

 MMsINC code: MMs02642704
Type: Neutral
Formula: C9H14N2OS
SMILES:   s1cc(nc1N)C1CC(OCC1)C
InChI:   InChI=1/C9H14N2OS/c1-6-4-7(2-3-12-6)8-5-13-9(10)11-8/h5-7H,2-4H2,1H3,(H2,10,11)/t6-,7+/m1/s1

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)=23.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -1.66187  SlogP: 2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12302  Sterimol/B1: 2.45773  Sterimol/B2: 2.64339  Sterimol/B3: 3.72449
  Sterimol/B4: 5.36083  Sterimol/L: 11.8712 
 
 Surface and Volume Properties
  Accessible surface: 388.261  Positive charged surface: 264.34  Negative charged surface: 123.92  Volume: 187.625
  Hydrophobic surface: 258.974  Hydrophilic surface: 129.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.