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


ACROSORGANICS-ZINC02149574

 MMsINC code: MMs00012960
Type: Neutral
Formula: C10H19NO4S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(O)=O)C
InChI:   InChI=1/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/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)=26.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.331 g/mol  logS: -2.01105  SlogP: 1.7174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819217  Sterimol/B1: 2.14166  Sterimol/B2: 3.27163  Sterimol/B3: 4.67473
  Sterimol/B4: 7.39721  Sterimol/L: 13.7396 
 
 Surface and Volume Properties
  Accessible surface: 495.77  Positive charged surface: 314.434  Negative charged surface: 181.336  Volume: 237.75
  Hydrophobic surface: 281.364  Hydrophilic surface: 214.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00012961
ACROSORGANICS-ZINC02149574