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


COMGENEX-ZINC04459778

 MMsINC code: MMs01140551
Type: Tautomer
Formula: C21H31FN2O3S
SMILES:   S1CCN(C(=O)CN(CCCC(OCC)=O)CCCC)C1c1ccc(F)cc1
InChI:   InChI=1/C21H31FN2O3S/c1-3-5-12-23(13-6-7-20(26)27-4-2)16-19(25)24-14-15-28-21(24)17-8-10-18(22)11-9-17/h8-11,21H,3-7,12-16H2,1-2H3/t21-/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)=65.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.554 g/mol  logS: -4.50261  SlogP: 3.9406  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747263  Sterimol/B1: 2.4659  Sterimol/B2: 3.05794  Sterimol/B3: 4.24636
  Sterimol/B4: 14.0514  Sterimol/L: 17.9346 
 
 Surface and Volume Properties
  Accessible surface: 737.914  Positive charged surface: 508.639  Negative charged surface: 229.274  Volume: 402.125
  Hydrophobic surface: 593.097  Hydrophilic surface: 144.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs01140550
COMGENEX-ZINC04459778