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


ENAMINE-ZINC03266106

 MMsINC code: MMs01339741
Type: Neutral
Formula: C18H20ClNO5S
SMILES:   Clc1ccccc1Oc1ccc(S(=O)(=O)NC(CC(C)C)C(O)=O)cc1
InChI:   InChI=1/C18H20ClNO5S/c1-12(2)11-16(18(21)22)20-26(23,24)14-9-7-13(8-10-14)25-17-6-4-3-5-15(17)19/h3-10,12,16,20H,11H2,1-2H3,(H,21,22)/t16-/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)=60.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.879 g/mol  logS: -5.29512  SlogP: 3.9099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090048  Sterimol/B1: 3.20704  Sterimol/B2: 3.20769  Sterimol/B3: 4.66372
  Sterimol/B4: 6.85072  Sterimol/L: 16.4084 
 
 Surface and Volume Properties
  Accessible surface: 609.49  Positive charged surface: 313.275  Negative charged surface: 296.214  Volume: 344.75
  Hydrophobic surface: 418.907  Hydrophilic surface: 190.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01339742
ENAMINE-ZINC03266106