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


NCID-ZINC01728246

 MMsINC code: MMs02351672
Type: Neutral
Formula: C8H16N2O4S
SMILES:   S(C(C(N)C(O)=O)(C)C)CC(N)C(O)=O
InChI:   InChI=1/C8H16N2O4S/c1-8(2,5(10)7(13)14)15-3-4(9)6(11)12/h4-5H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t4-,5+/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)=71.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.292 g/mol  logS: -0.61124  SlogP: -0.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146796  Sterimol/B1: 2.2945  Sterimol/B2: 2.32743  Sterimol/B3: 4.35908
  Sterimol/B4: 4.91028  Sterimol/L: 12.5994 
 
 Surface and Volume Properties
  Accessible surface: 423.507  Positive charged surface: 266.302  Negative charged surface: 157.204  Volume: 210.125
  Hydrophobic surface: 107.373  Hydrophilic surface: 316.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.