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


IFLAB-ZINC03027685

 MMsINC code: MMs02004876
Type: Neutral
Formula: C15H19F2N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC)c1cc(F)ccc1F
InChI:   InChI=1/C15H19F2N3O5S/c1-2-18-14(21)15(22)19-9-13-20(6-3-7-25-13)26(23,24)12-8-10(16)4-5-11(12)17/h4-5,8,13H,2-3,6-7,9H2,1H3,(H,18,21)(H,19,22)/t13-/m0/s1

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)=65.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.395 g/mol  logS: -2.93473  SlogP: -0.0458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918533  Sterimol/B1: 4.07238  Sterimol/B2: 4.23371  Sterimol/B3: 5.89893
  Sterimol/B4: 6.5844  Sterimol/L: 15.5149 
 
 Surface and Volume Properties
  Accessible surface: 585.872  Positive charged surface: 364.371  Negative charged surface: 221.502  Volume: 317.375
  Hydrophobic surface: 437.075  Hydrophilic surface: 148.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.