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


PUBCHEM-ZINC05286059

 MMsINC code: MMs03233468
Type: Neutral
Formula: C10H12N2OS
SMILES:   S(C)c1nc2cc(OC)ccc2n1C
InChI:   InChI=1/C10H12N2OS/c1-12-9-5-4-7(13-2)6-8(9)11-10(12)14-3/h4-6H,1-3H3

Download   format file 
Drug Similarity  |  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)=30.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.285 g/mol  logS: -3.37211  SlogP: 2.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189372  Sterimol/B1: 2.10814  Sterimol/B2: 2.3795  Sterimol/B3: 2.51241
  Sterimol/B4: 6.51871  Sterimol/L: 13.8173 
 
 Surface and Volume Properties
  Accessible surface: 414.001  Positive charged surface: 283.946  Negative charged surface: 130.055  Volume: 200.25
  Hydrophobic surface: 341.945  Hydrophilic surface: 72.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.