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


NCID-ZINC05552516

 MMsINC code: MMs02474629
Type: Neutral
Formula: C9H12N2O4S
SMILES:   s1cc(nc1C1OC(CC1O)CO)C(=O)N
InChI:   InChI=1/C9H12N2O4S/c10-8(14)5-3-16-9(11-5)7-6(13)1-4(2-12)15-7/h3-4,6-7,12-13H,1-2H2,(H2,10,14)/t4-,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)=53.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.5531  SlogP: -0.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936667  Sterimol/B1: 2.31153  Sterimol/B2: 2.32998  Sterimol/B3: 4.23994
  Sterimol/B4: 6.10773  Sterimol/L: 13.3212 
 
 Surface and Volume Properties
  Accessible surface: 440.231  Positive charged surface: 283.033  Negative charged surface: 157.198  Volume: 205.75
  Hydrophobic surface: 214.146  Hydrophilic surface: 226.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.