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


ENAMINE-ZINC00118420

 MMsINC code: MMs01224445
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1ccccc1
InChI:   InChI=1/C9H11NO4S/c11-9(12)6-7-10-15(13,14)8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)

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)=-5.57417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.10062  SlogP: 0.4396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115952  Sterimol/B1: 2.78203  Sterimol/B2: 2.8966  Sterimol/B3: 4.58533
  Sterimol/B4: 6.09149  Sterimol/L: 12.5866 
 
 Surface and Volume Properties
  Accessible surface: 418.404  Positive charged surface: 219.587  Negative charged surface: 198.816  Volume: 193.75
  Hydrophobic surface: 237.872  Hydrophilic surface: 180.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01224446
ENAMINE-ZINC00118420