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


ASINEX-ZINC00799491

 MMsINC code: MMs00169429
Type: Ionized
Formula: C18H28NO4S-
SMILES:   S(=O)(=O)(NCCC(=O)[O-])c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C18H29NO4S/c1-11(2)14-9-15(12(3)4)18(16(10-14)13(5)6)24(22,23)19-8-7-17(20)21/h9-13,19H,7-8H2,1-6H3,(H,20,21)/p-1

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)=26.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.491 g/mol  logS: -5.24725  SlogP: 2.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288459  Sterimol/B1: 4.45619  Sterimol/B2: 4.79359  Sterimol/B3: 5.52083
  Sterimol/B4: 6.43619  Sterimol/L: 14.7931 
 
 Surface and Volume Properties
  Accessible surface: 600.101  Positive charged surface: 375.602  Negative charged surface: 224.499  Volume: 354.625
  Hydrophobic surface: 347.622  Hydrophilic surface: 252.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00169428
ASINEX-ZINC00799491