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


BACHEM-ZINC04899429

 MMsINC code: MMs00484878
Type: Ionized
Formula: C10H18NO5S-
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)/p-1/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)=13.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.322 g/mol  logS: -1.54027  SlogP: -0.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122954  Sterimol/B1: 2.25484  Sterimol/B2: 4.96597  Sterimol/B3: 5.07102
  Sterimol/B4: 5.89305  Sterimol/L: 12.4304 
 
 Surface and Volume Properties
  Accessible surface: 494.266  Positive charged surface: 307.851  Negative charged surface: 186.415  Volume: 242.125
  Hydrophobic surface: 293.535  Hydrophilic surface: 200.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00484877
BACHEM-ZINC04899429