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


IFLAB-ZINC04337065

 MMsINC code: MMs02042906
Type: Neutral
Formula: C13H15F2N3O5S
SMILES:   S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NC)c1cc(F)ccc1F
InChI:   InChI=1/C13H15F2N3O5S/c1-16-12(19)13(20)17-7-11-18(4-5-23-11)24(21,22)10-6-8(14)2-3-9(10)15/h2-3,6,11H,4-5,7H2,1H3,(H,16,19)(H,17,20)/t11-/m1/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)=38.3461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.341 g/mol  logS: -2.40575  SlogP: -0.826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116268  Sterimol/B1: 2.56701  Sterimol/B2: 2.98406  Sterimol/B3: 4.68485
  Sterimol/B4: 6.14032  Sterimol/L: 17.1646 
 
 Surface and Volume Properties
  Accessible surface: 552.044  Positive charged surface: 338.186  Negative charged surface: 213.857  Volume: 289.5
  Hydrophobic surface: 393.64  Hydrophilic surface: 158.404
 
 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.