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


PUBCHEM-ZINC04959390

 MMsINC code: MMs03186253
Type: Neutral
Formula: C18H21FN2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C18H21FN2O2S/c1-13(20-18(22)14-5-2-3-6-15(14)19)17(16-7-4-12-24-16)21-8-10-23-11-9-21/h2-7,12-13,17H,8-11H2,1H3,(H,20,22)/t13-,17-/m1/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)=123.649 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: 0.129951  Sterimol/B1: 2.25548  Sterimol/B2: 3.01671  Sterimol/B3: 4.6407
  Sterimol/B4: 8.12636  Sterimol/L: 15.4201 
 
 Surface and Volume Properties
  Accessible surface: 567.403  Positive charged surface: 343.477  Negative charged surface: 223.926  Volume: 321.5
  Hydrophobic surface: 509.244  Hydrophilic surface: 58.159
 
 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


MMs03186254
PUBCHEM-ZINC04959390