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


PUBCHEM-ZINC02171308

 MMsINC code: MMs02880181
Type: Neutral
Formula: C17H9F3N2S2
SMILES:   s1c2c(nc1Sc1c3c(ncc1)cc(cc3)C(F)(F)F)cccc2
InChI:   InChI=1/C17H9F3N2S2/c18-17(19,20)10-5-6-11-13(9-10)21-8-7-14(11)23-16-22-12-3-1-2-4-15(12)24-16/h1-9H

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)=77.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.399 g/mol  logS: -7.16208  SlogP: 6.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115127  Sterimol/B1: 4.00802  Sterimol/B2: 4.09464  Sterimol/B3: 4.28454
  Sterimol/B4: 6.45466  Sterimol/L: 14.9849 
 
 Surface and Volume Properties
  Accessible surface: 530.944  Positive charged surface: 220.61  Negative charged surface: 307.969  Volume: 292
  Hydrophobic surface: 384.539  Hydrophilic surface: 146.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.