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


PUBCHEM-ZINC05157201

 MMsINC code: MMs03213672
Type: Neutral
Formula: C9H17NO7S
SMILES:   S1CC(NC1C(O)C(O)C(O)C(O)CO)C(O)=O
InChI:   InChI=1/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/t3-,4-,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)=103.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.301 g/mol  logS: 0.63793  SlogP: -3.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750087  Sterimol/B1: 2.36133  Sterimol/B2: 3.27504  Sterimol/B3: 3.45488
  Sterimol/B4: 4.81608  Sterimol/L: 16.2114 
 
 Surface and Volume Properties
  Accessible surface: 468.311  Positive charged surface: 314.614  Negative charged surface: 153.697  Volume: 232
  Hydrophobic surface: 156.575  Hydrophilic surface: 311.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03213673
PUBCHEM-ZINC05157201