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


ENAMINE-ZINC02641076

 MMsINC code: MMs01269093
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(N(C(C)C)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C11H15NO4S/c1-8(2)12(3)17(15,16)10-6-4-5-9(7-10)11(13)14/h4-8H,1-3H3,(H,13,14)

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)=25.8753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.92226  SlogP: 1.4137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128706  Sterimol/B1: 3.21609  Sterimol/B2: 3.84802  Sterimol/B3: 3.90296
  Sterimol/B4: 5.49001  Sterimol/L: 12.4014 
 
 Surface and Volume Properties
  Accessible surface: 442.968  Positive charged surface: 254.259  Negative charged surface: 188.709  Volume: 230.125
  Hydrophobic surface: 253.833  Hydrophilic surface: 189.135
 
 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


MMs01269094
ENAMINE-ZINC02641076