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


ASINEX-ZINC04657257

 MMsINC code: MMs00357871
Type: Neutral
Formula: C16H18F3N3O2S
SMILES:   S(CCC(=O)NC(CC)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C16H18F3N3O2S/c1-3-10(2)20-14(23)6-8-25-15-21-11(12-5-4-7-24-12)9-13(22-15)16(17,18)19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,20,23)/t10-/m1/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)=35.2203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.399 g/mol  logS: -5.99366  SlogP: 4.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338735  Sterimol/B1: 2.15883  Sterimol/B2: 3.32055  Sterimol/B3: 5.45529
  Sterimol/B4: 6.45385  Sterimol/L: 19.5493 
 
 Surface and Volume Properties
  Accessible surface: 634.759  Positive charged surface: 328.129  Negative charged surface: 306.63  Volume: 320.625
  Hydrophobic surface: 383.605  Hydrophilic surface: 251.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.