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


PUBCHEM-ZINC04959615

 MMsINC code: MMs03186273
Type: Neutral
Formula: C18H21FN2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C18H21FN2O2S/c1-13(20-18(22)14-4-6-15(19)7-5-14)17(16-3-2-12-24-16)21-8-10-23-11-9-21/h2-7,12-13,17H,8-11H2,1H3,(H,20,22)/t13-,17-/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)=92.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.442 g/mol  logS: -3.91714  SlogP: 3.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297192  Sterimol/B1: 2.17185  Sterimol/B2: 4.12891  Sterimol/B3: 6.71623
  Sterimol/B4: 7.48373  Sterimol/L: 13.0986 
 
 Surface and Volume Properties
  Accessible surface: 563.065  Positive charged surface: 340.299  Negative charged surface: 222.766  Volume: 324.75
  Hydrophobic surface: 506.639  Hydrophilic surface: 56.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03186274
PUBCHEM-ZINC04959615