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


ASINEX-ZINC00029687

 MMsINC code: MMs00059899
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C9H11NO4S/c1-14-9(11)7-3-5-8(6-4-7)10-15(2,12)13/h3-6,10H,1-2H3

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)=31.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.60459  SlogP: 0.8447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775565  Sterimol/B1: 3.12199  Sterimol/B2: 3.54669  Sterimol/B3: 3.71664
  Sterimol/B4: 4.0138  Sterimol/L: 13.8111 
 
 Surface and Volume Properties
  Accessible surface: 419.699  Positive charged surface: 254.961  Negative charged surface: 164.737  Volume: 197.125
  Hydrophobic surface: 286.926  Hydrophilic surface: 132.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.