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


IFLAB-ZINC04305398

 MMsINC code: MMs02038398
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1cc(C)c(cc1C)C
InChI:   InChI=1/C18H21NO4S/c1-12-9-14(3)17(10-13(12)2)24(22,23)19-16(11-18(20)21)15-7-5-4-6-8-15/h4-10,16,19H,11H2,1-3H3,(H,20,21)/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)=44.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -3.97683  SlogP: 3.20166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295882  Sterimol/B1: 4.20422  Sterimol/B2: 5.05104  Sterimol/B3: 5.29944
  Sterimol/B4: 5.84154  Sterimol/L: 13.9566 
 
 Surface and Volume Properties
  Accessible surface: 544.819  Positive charged surface: 324.836  Negative charged surface: 219.983  Volume: 323.75
  Hydrophobic surface: 402.66  Hydrophilic surface: 142.159
 
 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


MMs02038399
IFLAB-ZINC04305398