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


ENAMINE-ZINC06946726

 MMsINC code: MMs01716180
Type: Neutral
Formula: C16H11F3N2O3S
SMILES:   s1c2c(nc1COC(=O)CN1C=C(C=CC1=O)C(F)(F)F)cccc2
InChI:   InChI=1/C16H11F3N2O3S/c17-16(18,19)10-5-6-14(22)21(7-10)8-15(23)24-9-13-20-11-3-1-2-4-12(11)25-13/h1-7H,8-9H2

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)=74.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.335 g/mol  logS: -4.36993  SlogP: 3.8704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271176  Sterimol/B1: 2.82272  Sterimol/B2: 3.25155  Sterimol/B3: 3.6132
  Sterimol/B4: 5.71218  Sterimol/L: 18.1296 
 
 Surface and Volume Properties
  Accessible surface: 588.966  Positive charged surface: 257.641  Negative charged surface: 331.326  Volume: 294.5
  Hydrophobic surface: 374.892  Hydrophilic surface: 214.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.