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


NCID-ZINC04742834

 MMsINC code: MMs02399232
Type: Neutral
Formula: C8H15NO4S
SMILES:   S1C2C(NC1)C(O)C(OC2OC)CO
InChI:   InChI=1/C8H15NO4S/c1-12-8-7-5(9-3-14-7)6(11)4(2-10)13-8/h4-11H,2-3H2,1H3/t4-,5+,6+,7-,8-/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)=62.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: -0.11347  SlogP: -1.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137023  Sterimol/B1: 2.39157  Sterimol/B2: 3.08077  Sterimol/B3: 3.12136
  Sterimol/B4: 7.57257  Sterimol/L: 11.5751 
 
 Surface and Volume Properties
  Accessible surface: 406.049  Positive charged surface: 317.213  Negative charged surface: 88.836  Volume: 193.375
  Hydrophobic surface: 227.983  Hydrophilic surface: 178.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.