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


ENAMINE-ZINC03547347

 MMsINC code: MMs01501476
Type: Neutral
Formula: C18H18F2N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(F)ccc1)c1ccc(F)cc1
InChI:   InChI=1/C18H18F2N2O4S/c19-14-4-6-17(7-5-14)27(24,25)22-10-8-21(9-11-22)18(23)13-26-16-3-1-2-15(20)12-16/h1-7,12H,8-11,13H2

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)=80.8631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.414 g/mol  logS: -3.94854  SlogP: 1.8767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640319  Sterimol/B1: 2.65122  Sterimol/B2: 4.51485  Sterimol/B3: 5.25484
  Sterimol/B4: 5.42601  Sterimol/L: 18.178 
 
 Surface and Volume Properties
  Accessible surface: 615.084  Positive charged surface: 328.175  Negative charged surface: 286.909  Volume: 333.5
  Hydrophobic surface: 521.259  Hydrophilic surface: 93.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.