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


PUBCHEM-ZINC04955943

 MMsINC code: MMs03186157
Type: Neutral
Formula: C17H18F3N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C(F)(F)F)C(CC)C
InChI:   InChI=1/C17H18F3N3O2S/c1-3-11(2)23(10-14(24)22-16-21-8-9-26-16)15(25)12-4-6-13(7-5-12)17(18,19)20/h4-9,11H,3,10H2,1-2H3,(H,21,22,24)/t11-/m0/s1

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)=111.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.41 g/mol  logS: -4.80556  SlogP: 4.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110568  Sterimol/B1: 2.4883  Sterimol/B2: 3.77781  Sterimol/B3: 4.53156
  Sterimol/B4: 8.02384  Sterimol/L: 17.8419 
 
 Surface and Volume Properties
  Accessible surface: 590.068  Positive charged surface: 294.511  Negative charged surface: 295.556  Volume: 325.625
  Hydrophobic surface: 365.393  Hydrophilic surface: 224.675
 
 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.