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


ENAMINE-ZINC03317252

 MMsINC code: MMs01367759
Type: Neutral
Formula: C16H13Cl2F3N2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ncc(cc1Cl)C(F)(F)F
InChI:   InChI=1/C16H13Cl2F3N2O4S/c17-12-8-11(28(24,25)23-3-5-26-6-4-23)1-2-14(12)27-15-13(18)7-10(9-22-15)16(19,20)21/h1-2,7-9H,3-6H2

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)=84.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.256 g/mol  logS: -4.95088  SlogP: 4.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930763  Sterimol/B1: 2.53315  Sterimol/B2: 2.76712  Sterimol/B3: 5.82216
  Sterimol/B4: 6.96612  Sterimol/L: 15.8036 
 
 Surface and Volume Properties
  Accessible surface: 622.862  Positive charged surface: 282.741  Negative charged surface: 340.121  Volume: 339.25
  Hydrophobic surface: 448.529  Hydrophilic surface: 174.333
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.