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


PUBCHEM-ZINC03635929

 MMsINC code: MMs03029772
Type: Neutral
Formula: C9H12N2O5S
SMILES:   S=C1NC(=O)C=CN1C1OC(CO)C(O)C1O
InChI:   InChI=1/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8+/m1/s1

Download   format file 
Drug Similarity  |  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)=81.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.27 g/mol  logS: -1.34355  SlogP: -2.3442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128558  Sterimol/B1: 2.52085  Sterimol/B2: 3.05929  Sterimol/B3: 3.97328
  Sterimol/B4: 6.58809  Sterimol/L: 11.5731 
 
 Surface and Volume Properties
  Accessible surface: 411.743  Positive charged surface: 252.6  Negative charged surface: 159.143  Volume: 208.25
  Hydrophobic surface: 153.014  Hydrophilic surface: 258.729
 
 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: no related molecules available.