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


PUBCHEM-ZINC06394735

 MMsINC code: MMs03705110
Type: Ionized
Formula: C9H13NO5S-2
SMILES:   S1C(C)(C)C(NC1C(C(=O)[O-])CO)C(=O)[O-]
InChI:   InChI=1/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/p-2/t4-,5-,6+/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)=44.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.271 g/mol  logS: -1.09987  SlogP: -3.0956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193726  Sterimol/B1: 3.36726  Sterimol/B2: 3.77542  Sterimol/B3: 4.0986
  Sterimol/B4: 5.13283  Sterimol/L: 11.3853 
 
 Surface and Volume Properties
  Accessible surface: 404.947  Positive charged surface: 206.223  Negative charged surface: 198.725  Volume: 206.875
  Hydrophobic surface: 159.073  Hydrophilic surface: 245.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:  
   
Parent related molecule:


MMs03705109
PUBCHEM-ZINC06394735