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


PUBCHEM-ZINC06499721

 MMsINC code: MMs03769164
Type: Neutral
Formula: C8H12N2O4S
SMILES:   s1cc(nc1COCC(O)CO)C(=O)N
InChI:   InChI=1/C8H12N2O4S/c9-8(13)6-4-15-7(10-6)3-14-2-5(12)1-11/h4-5,11-12H,1-3H2,(H2,9,13)/t5-/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)=48.8113 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: 0.055123  Sterimol/B1: 2.15558  Sterimol/B2: 3.01297  Sterimol/B3: 4.12645
  Sterimol/B4: 5.37252  Sterimol/L: 15.0138 
 
 Surface and Volume Properties
  Accessible surface: 449.993  Positive charged surface: 288.774  Negative charged surface: 161.219  Volume: 198.875
  Hydrophobic surface: 222.34  Hydrophilic surface: 227.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.