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


ASINEX-ZINC00227457

 MMsINC code: MMs00094599
Type: Ionized
Formula: C13H16NO3S-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NC(=O)C(C)C
InChI:   InChI=1/C13H17NO3S/c1-7(2)11(15)14-12-10(13(16)17)8-5-3-4-6-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)/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)=16.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -3.28154  SlogP: 1.58484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442733  Sterimol/B1: 2.318  Sterimol/B2: 4.09702  Sterimol/B3: 4.41679
  Sterimol/B4: 4.74165  Sterimol/L: 14.4979 
 
 Surface and Volume Properties
  Accessible surface: 467.918  Positive charged surface: 305.443  Negative charged surface: 162.475  Volume: 246.25
  Hydrophobic surface: 330.349  Hydrophilic surface: 137.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00094598
ASINEX-ZINC00227457