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


PUBCHEM-ZINC06091415

 MMsINC code: MMs03537420
Type: Neutral
Formula: C9H12N2O5S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1O)C(=O)N
InChI:   InChI=1/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5+,6-,7-/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)=67.3863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.27 g/mol  logS: -0.14879  SlogP: -1.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120493  Sterimol/B1: 2.21773  Sterimol/B2: 3.08843  Sterimol/B3: 4.45623
  Sterimol/B4: 6.21007  Sterimol/L: 13.2343 
 
 Surface and Volume Properties
  Accessible surface: 444.295  Positive charged surface: 288.405  Negative charged surface: 155.89  Volume: 210.5
  Hydrophobic surface: 182.028  Hydrophilic surface: 262.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03537421
PUBCHEM-ZINC06091415