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


COMGENEX-ZINC04457591

 MMsINC code: MMs01140165
Type: Neutral
Formula: C19H27FN2O2S
SMILES:   S1CC(N(C(=O)CCC)C1c1cc(F)ccc1)C(=O)NCCCCC
InChI:   InChI=1/C19H27FN2O2S/c1-3-5-6-11-21-18(24)16-13-25-19(22(16)17(23)8-4-2)14-9-7-10-15(20)12-14/h7,9-10,12,16,19H,3-6,8,11,13H2,1-2H3,(H,21,24)/t16-,19-/m0/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)=63.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.501 g/mol  logS: -5.19779  SlogP: 3.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853146  Sterimol/B1: 4.52055  Sterimol/B2: 4.78107  Sterimol/B3: 5.63914
  Sterimol/B4: 5.96071  Sterimol/L: 18.8401 
 
 Surface and Volume Properties
  Accessible surface: 655.718  Positive charged surface: 435.828  Negative charged surface: 219.89  Volume: 358.125
  Hydrophobic surface: 523.283  Hydrophilic surface: 132.435
 
 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.