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


CHEMBRIDGE-ZINC01125996

 MMsINC code: MMs00665758
Type: Neutral
Formula: C17H12F3N3OS
SMILES:   s1c(C(=O)c2ccccc2)c(nc1Nc1cc(ccc1)C(F)(F)F)N
InChI:   InChI=1/C17H12F3N3OS/c18-17(19,20)11-7-4-8-12(9-11)22-16-23-15(21)14(25-16)13(24)10-5-2-1-3-6-10/h1-9H,21H2,(H,22,23)

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)=84.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.363 g/mol  logS: -5.79099  SlogP: 5.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225978  Sterimol/B1: 3.13361  Sterimol/B2: 3.3097  Sterimol/B3: 3.61448
  Sterimol/B4: 5.63662  Sterimol/L: 16.6885 
 
 Surface and Volume Properties
  Accessible surface: 556.667  Positive charged surface: 250.437  Negative charged surface: 306.231  Volume: 299.875
  Hydrophobic surface: 339.386  Hydrophilic surface: 217.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.