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


NCID-ZINC01848203

 MMsINC code: MMs02371269
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(=O)(=O)(NC1(CCCC1)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H15NO4S/c14-11(15)12(8-4-5-9-12)13-18(16,17)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,14,15)

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)=40.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.17462  SlogP: 1.3623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291449  Sterimol/B1: 3.39953  Sterimol/B2: 3.65652  Sterimol/B3: 4.76481
  Sterimol/B4: 5.28068  Sterimol/L: 11.1395 
 
 Surface and Volume Properties
  Accessible surface: 438.16  Positive charged surface: 252.482  Negative charged surface: 185.678  Volume: 234
  Hydrophobic surface: 301.323  Hydrophilic surface: 136.837
 
 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


MMs02371270
NCID-ZINC01848203