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


IBS-ZINC04811916

 MMsINC code: MMs01895514
Type: Neutral
Formula: C10H11F3N2OS
SMILES:   s1cccc1C(=O)CC1(NCCN1)C(F)(F)F
InChI:   InChI=1/C10H11F3N2OS/c11-10(12,13)9(14-3-4-15-9)6-7(16)8-2-1-5-17-8/h1-2,5,14-15H,3-4,6H2

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)=80.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.271 g/mol  logS: -2.20005  SlogP: 2.1922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135101  Sterimol/B1: 2.9447  Sterimol/B2: 3.55018  Sterimol/B3: 3.91619
  Sterimol/B4: 4.09453  Sterimol/L: 12.5725 
 
 Surface and Volume Properties
  Accessible surface: 420.482  Positive charged surface: 209.842  Negative charged surface: 210.64  Volume: 209.125
  Hydrophobic surface: 288.092  Hydrophilic surface: 132.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.