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


ASINEX-ZINC02555527

 MMsINC code: MMs00274728
Type: Neutral
Formula: C10H9FN2S
SMILES:   s1c(cnc1N)Cc1ccccc1F
InChI:   InChI=1/C10H9FN2S/c11-9-4-2-1-3-7(9)5-8-6-13-10(12)14-8/h1-4,6H,5H2,(H2,12,13)

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)=20.5189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.26 g/mol  logS: -2.82796  SlogP: 2.45517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139878  Sterimol/B1: 2.11789  Sterimol/B2: 3.13888  Sterimol/B3: 4.73392
  Sterimol/B4: 4.80539  Sterimol/L: 12.0997 
 
 Surface and Volume Properties
  Accessible surface: 393.997  Positive charged surface: 232.308  Negative charged surface: 161.689  Volume: 186.625
  Hydrophobic surface: 294.199  Hydrophilic surface: 99.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.