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


CHEMBRIDGE-ZINC00433945

 MMsINC code: MMs00613739
Type: Neutral
Formula: C17H15FN2OS
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1cc(F)ccc1)C
InChI:   InChI=1/C17H15FN2OS/c1-10-5-6-13-14(9-19)17(22-15(13)7-10)20-16(21)11-3-2-4-12(18)8-11/h2-4,8,10H,5-7H2,1H3,(H,20,21)/t10-/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)=65.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.384 g/mol  logS: -5.56982  SlogP: 4.13592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131925  Sterimol/B1: 2.8057  Sterimol/B2: 2.92026  Sterimol/B3: 3.09204
  Sterimol/B4: 6.78242  Sterimol/L: 17.4125 
 
 Surface and Volume Properties
  Accessible surface: 542.55  Positive charged surface: 303.297  Negative charged surface: 239.253  Volume: 289
  Hydrophobic surface: 421.729  Hydrophilic surface: 120.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.