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


PUBCHEM-ZINC04955737

 MMsINC code: MMs03186120
Type: Neutral
Formula: C20H21FN2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1c1ccc(F)cc1)C(=O)NCCC
InChI:   InChI=1/C20H21FN2O2S/c1-2-12-22-18(24)17-13-26-20(15-8-10-16(21)11-9-15)23(17)19(25)14-6-4-3-5-7-14/h3-11,17,20H,2,12-13H2,1H3,(H,22,24)/t17-,20-/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)=206.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.464 g/mol  logS: -5.2109  SlogP: 3.7038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10184  Sterimol/B1: 4.16991  Sterimol/B2: 4.71713  Sterimol/B3: 5.50157
  Sterimol/B4: 5.5602  Sterimol/L: 16.381 
 
 Surface and Volume Properties
  Accessible surface: 606.734  Positive charged surface: 359.577  Negative charged surface: 247.156  Volume: 342.375
  Hydrophobic surface: 498.196  Hydrophilic surface: 108.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.