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


PUBCHEM-ZINC05191875

 MMsINC code: MMs03222410
Type: Ionized
Formula: C9H16NO7S-
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)/p-1/t3-,4-,5-,6+,7+,8+/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)=76.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.293 g/mol  logS: 0.37748  SlogP: -4.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679399  Sterimol/B1: 2.63191  Sterimol/B2: 3.23751  Sterimol/B3: 3.71572
  Sterimol/B4: 4.84366  Sterimol/L: 16.0851 
 
 Surface and Volume Properties
  Accessible surface: 456.978  Positive charged surface: 279.775  Negative charged surface: 177.203  Volume: 229.25
  Hydrophobic surface: 161.237  Hydrophilic surface: 295.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03222409
PUBCHEM-ZINC05191875