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


AURORAFEINCHEMIE-ZINC04024543

 MMsINC code: MMs00461099
Type: Neutral
Formula: C11H21NO5S
SMILES:   S(=O)(CCC(N(C(OC(C)(C)C)=O)C)C(O)=O)C
InChI:   InChI=1/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)/t8-,18+/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)=38.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.357 g/mol  logS: -1.17383  SlogP: 1.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159704  Sterimol/B1: 2.57007  Sterimol/B2: 3.69921  Sterimol/B3: 4.44963
  Sterimol/B4: 7.59226  Sterimol/L: 12.4897 
 
 Surface and Volume Properties
  Accessible surface: 512.201  Positive charged surface: 350.321  Negative charged surface: 161.879  Volume: 260.625
  Hydrophobic surface: 330.134  Hydrophilic surface: 182.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00461100
AURORAFEINCHEMIE-ZINC04024543