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


IFLAB-ZINC02455263

 MMsINC code: MMs01989035
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(N(CCCC)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H17NO4S/c1-3-4-9-13(2)18(16,17)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)

Download   format file 
Drug Similarity  |  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)=22.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.31204  SlogP: 1.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144391  Sterimol/B1: 2.32294  Sterimol/B2: 2.72154  Sterimol/B3: 4.89778
  Sterimol/B4: 8.40415  Sterimol/L: 12.3916 
 
 Surface and Volume Properties
  Accessible surface: 480.011  Positive charged surface: 303.22  Negative charged surface: 176.791  Volume: 248.5
  Hydrophobic surface: 302.862  Hydrophilic surface: 177.149
 
 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


MMs01989036
IFLAB-ZINC02455263