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


PUBCHEM-ZINC03162928

 MMsINC code: MMs03003713
Type: Neutral
Formula: C10H14N2O2S
SMILES:   s1cc(nc1NC(=O)C)C1CCOCC1
InChI:   InChI=1/C10H14N2O2S/c1-7(13)11-10-12-9(6-15-10)8-2-4-14-5-3-8/h6,8H,2-5H2,1H3,(H,11,12,13)

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)=28.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -1.82323  SlogP: 1.9955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595591  Sterimol/B1: 2.94632  Sterimol/B2: 3.17731  Sterimol/B3: 3.48153
  Sterimol/B4: 4.04882  Sterimol/L: 14.1638 
 
 Surface and Volume Properties
  Accessible surface: 424.86  Positive charged surface: 294.078  Negative charged surface: 130.783  Volume: 208.375
  Hydrophobic surface: 333.567  Hydrophilic surface: 91.293
 
 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: no related molecules available.