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


ASINEX-ZINC05001105

 MMsINC code: MMs00430234
Type: Neutral
Formula: C15H13F3N2OS
SMILES:   s1c(cnc1NC(=O)C1CC1)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H13F3N2OS/c16-15(17,18)11-3-1-2-9(6-11)7-12-8-19-14(22-12)20-13(21)10-4-5-10/h1-3,6,8,10H,4-5,7H2,(H,19,20,21)

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)=60.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.342 g/mol  logS: -4.3796  SlogP: 4.41267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914617  Sterimol/B1: 2.47003  Sterimol/B2: 3.5706  Sterimol/B3: 5.54736
  Sterimol/B4: 5.68344  Sterimol/L: 16.406 
 
 Surface and Volume Properties
  Accessible surface: 548.233  Positive charged surface: 273.135  Negative charged surface: 275.098  Volume: 276
  Hydrophobic surface: 333.696  Hydrophilic surface: 214.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.