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


BACHEM-ZINC04899429

 MMsINC code: MMs00484877
Type: Neutral
Formula: C10H19NO5S
SMILES:   S(=O)(CCC(NC(OC(C)(C)C)=O)C(O)=O)C
InChI:   InChI=1/C10H19NO5S/c1-10(2,3)16-9(14)11-7(8(12)13)5-6-17(4)15/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-,17+/m0/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)=28.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.33 g/mol  logS: -1.27982  SlogP: 0.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858139  Sterimol/B1: 3.2588  Sterimol/B2: 3.6005  Sterimol/B3: 5.24709
  Sterimol/B4: 5.39536  Sterimol/L: 13.7437 
 
 Surface and Volume Properties
  Accessible surface: 501.381  Positive charged surface: 329.045  Negative charged surface: 172.336  Volume: 244.125
  Hydrophobic surface: 293.34  Hydrophilic surface: 208.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00484878
BACHEM-ZINC04899429