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


ENAMINE-ZINC01492967

 MMsINC code: MMs01242011
Type: Neutral
Formula: C9H8O4S
SMILES:   S(=O)(=O)(\C=C\C(O)=O)c1ccccc1
InChI:   InChI=1/C9H8O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

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)=21.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.225 g/mol  logS: -1.79398  SlogP: 1.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124808  Sterimol/B1: 2.73653  Sterimol/B2: 3.43184  Sterimol/B3: 4.64059
  Sterimol/B4: 4.82044  Sterimol/L: 12.5829 
 
 Surface and Volume Properties
  Accessible surface: 394.342  Positive charged surface: 174.354  Negative charged surface: 219.989  Volume: 178.875
  Hydrophobic surface: 231.877  Hydrophilic surface: 162.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01242012
ENAMINE-ZINC01492967