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


AURORAFEINCHEMIE-ZINC06780214

 MMsINC code: MMs00481966
Type: Neutral
Formula: C10H17NO5S
SMILES:   S(=O)(=O)(N1CCC(OCC2CC2)C1C(O)=O)C
InChI:   InChI=1/C10H17NO5S/c1-17(14,15)11-5-4-8(9(11)10(12)13)16-6-7-2-3-7/h7-9H,2-6H2,1H3,(H,12,13)/t8-,9+/m1/s1

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)=45.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.314 g/mol  logS: -0.59238  SlogP: -0.0999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091715  Sterimol/B1: 2.99612  Sterimol/B2: 3.91281  Sterimol/B3: 4.2797
  Sterimol/B4: 4.94887  Sterimol/L: 14.2358 
 
 Surface and Volume Properties
  Accessible surface: 471.541  Positive charged surface: 300.962  Negative charged surface: 170.579  Volume: 233.25
  Hydrophobic surface: 295.174  Hydrophilic surface: 176.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00481967
AURORAFEINCHEMIE-ZINC06780214