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


COMGENEX-ZINC05100557

 MMsINC code: MMs01175699
Type: Neutral
Formula: C17H23FN2O2S
SMILES:   S1CC(N(C(=O)CC)C1c1cc(F)ccc1)C(=O)NCCCC
InChI:   InChI=1/C17H23FN2O2S/c1-3-5-9-19-16(22)14-11-23-17(20(14)15(21)4-2)12-7-6-8-13(18)10-12/h6-8,10,14,17H,3-5,9,11H2,1-2H3,(H,19,22)/t14-,17+/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)=62.8314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.447 g/mol  logS: -4.16735  SlogP: 3.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168472  Sterimol/B1: 3.92438  Sterimol/B2: 5.13251  Sterimol/B3: 5.28576
  Sterimol/B4: 5.81552  Sterimol/L: 15.0651 
 
 Surface and Volume Properties
  Accessible surface: 593.266  Positive charged surface: 387.825  Negative charged surface: 205.441  Volume: 321
  Hydrophobic surface: 463.771  Hydrophilic surface: 129.495
 
 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.