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


NCID-ZINC01696822

 MMsINC code: MMs02327528
Type: Neutral
Formula: C8H14N2O4S
SMILES:   S=C1NC2C(OC(CO)C(O)C2O)N1C
InChI:   InChI=1/C8H14N2O4S/c1-10-7-4(9-8(10)15)6(13)5(12)3(2-11)14-7/h3-7,11-13H,2H2,1H3,(H,9,15)/t3-,4+,5-,6+,7-/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)=61.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.276 g/mol  logS: -0.66535  SlogP: -2.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179999  Sterimol/B1: 2.87539  Sterimol/B2: 3.46719  Sterimol/B3: 4.73915
  Sterimol/B4: 5.62684  Sterimol/L: 10.9915 
 
 Surface and Volume Properties
  Accessible surface: 412.605  Positive charged surface: 292.971  Negative charged surface: 119.634  Volume: 197.25
  Hydrophobic surface: 183.856  Hydrophilic surface: 228.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.