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


KEYORGANICS-ZINC01389929

 MMsINC code: MMs02098892
Type: Ionized
Formula: C12H10F3N2OS-
SMILES:   S(CC([O-])C(F)(F)F)c1nccn1-c1ccccc1
InChI:   InChI=1/C12H10F3N2OS/c13-12(14,15)10(18)8-19-11-16-6-7-17(11)9-4-2-1-3-5-9/h1-7,10H,8H2/q-1/t10-/m0/s1

Download   format file 
Drug Similarity  |  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)=82.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.285 g/mol  logS: -4.28208  SlogP: 3.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637853  Sterimol/B1: 2.64857  Sterimol/B2: 3.21317  Sterimol/B3: 3.31634
  Sterimol/B4: 7.36427  Sterimol/L: 13.958 
 
 Surface and Volume Properties
  Accessible surface: 478.467  Positive charged surface: 202.904  Negative charged surface: 275.563  Volume: 235.125
  Hydrophobic surface: 286.402  Hydrophilic surface: 192.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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:  
   
Parent related molecule:


MMs02098891
KEYORGANICS-ZINC01389929