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


MAYBRIDGE-ZINC03127039

 MMsINC code: MMs02160902
Type: Neutral
Formula: C10H13FN2S
SMILES:   S(\C(=N\c1ccc(F)cc1)\N(C)C)C
InChI:   InChI=1/C10H13FN2S/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3/b12-10-

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)=56.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.292 g/mol  logS: -2.91857  SlogP: 2.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470808  Sterimol/B1: 2.00787  Sterimol/B2: 2.58724  Sterimol/B3: 3.58394
  Sterimol/B4: 6.81041  Sterimol/L: 12.2789 
 
 Surface and Volume Properties
  Accessible surface: 412.563  Positive charged surface: 261.553  Negative charged surface: 151.01  Volume: 203.5
  Hydrophobic surface: 374.338  Hydrophilic surface: 38.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.