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


NCID-ZINC05430822

 MMsINC code: MMs02460838
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-/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)=67.4334 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: 0.120378  Sterimol/B1: 2.22334  Sterimol/B2: 3.08714  Sterimol/B3: 4.45646
  Sterimol/B4: 6.20948  Sterimol/L: 13.2338 
 
 Surface and Volume Properties
  Accessible surface: 444.228  Positive charged surface: 288.631  Negative charged surface: 155.597  Volume: 210.25
  Hydrophobic surface: 181.524  Hydrophilic surface: 262.704
 
 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


MMs02460839
NCID-ZINC05430822