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


ENAMINE-ZINC06114288

 MMsINC code: MMs01658075
Type: Neutral
Formula: C10H11FN2S
SMILES:   S1\C(\NCC1C)=N/c1ccc(F)cc1
InChI:   InChI=1/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/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)=26.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.276 g/mol  logS: -3.50061  SlogP: 2.5381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055111  Sterimol/B1: 2.33051  Sterimol/B2: 3.74247  Sterimol/B3: 3.98776
  Sterimol/B4: 4.13289  Sterimol/L: 13.0296 
 
 Surface and Volume Properties
  Accessible surface: 406.177  Positive charged surface: 228.471  Negative charged surface: 177.705  Volume: 191.875
  Hydrophobic surface: 303.014  Hydrophilic surface: 103.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.