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


NCID-ZINC01589123

 MMsINC code: MMs02244485
Type: Neutral
Formula: C8H12N2O4S
SMILES:   s1cc(nc1COC(CO)CO)C(=O)N
InChI:   InChI=1/C8H12N2O4S/c9-8(13)6-4-15-7(10-6)3-14-5(1-11)2-12/h4-5,11-12H,1-3H2,(H2,9,13)

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)=60.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.26 g/mol  logS: -0.20249  SlogP: -0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998277  Sterimol/B1: 2.89762  Sterimol/B2: 3.53441  Sterimol/B3: 3.60447
  Sterimol/B4: 5.92759  Sterimol/L: 13.0547 
 
 Surface and Volume Properties
  Accessible surface: 441.154  Positive charged surface: 299.175  Negative charged surface: 141.979  Volume: 197.375
  Hydrophobic surface: 228.069  Hydrophilic surface: 213.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.