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


ENAMINE-ZINC03481245

 MMsINC code: MMs01466143
Type: Neutral
Formula: C20H20ClFN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2cc(F)ccc2C)=O)cc1
InChI:   InChI=1/C20H20ClFN2O5S/c1-13-4-7-15(22)11-17(13)23-19(25)12-29-20(26)18-3-2-10-24(18)30(27,28)16-8-5-14(21)6-9-16/h4-9,11,18H,2-3,10,12H2,1H3,(H,23,25)/t18-/m1/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)=90.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.906 g/mol  logS: -5.44516  SlogP: 3.12252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697263  Sterimol/B1: 2.44701  Sterimol/B2: 3.81914  Sterimol/B3: 5.77704
  Sterimol/B4: 6.79988  Sterimol/L: 19.9833 
 
 Surface and Volume Properties
  Accessible surface: 705.003  Positive charged surface: 369.072  Negative charged surface: 335.931  Volume: 382.5
  Hydrophobic surface: 599.638  Hydrophilic surface: 105.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.