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


NCID-ZINC05882763

 MMsINC code: MMs02509076
Type: Ionized
Formula: C15H23O11S-
SMILES:   S(=O)(=O)([O-])CC1OC(OCCC)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C15H24O11S/c1-5-6-22-15-14(25-10(4)18)13(24-9(3)17)12(23-8(2)16)11(26-15)7-27(19,20)21/h11-15H,5-7H2,1-4H3,(H,19,20,21)/p-1/t11-,12+,13+,14+,15+/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)=27.5088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.404 g/mol  logS: -1.77303  SlogP: -0.5218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302959  Sterimol/B1: 4.38378  Sterimol/B2: 4.87323  Sterimol/B3: 5.27103
  Sterimol/B4: 7.84569  Sterimol/L: 14.549 
 
 Surface and Volume Properties
  Accessible surface: 627.118  Positive charged surface: 350.521  Negative charged surface: 276.596  Volume: 345.5
  Hydrophobic surface: 403.863  Hydrophilic surface: 223.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 5
 
 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:  
   
Parent related molecule:


MMs02509075
NCID-ZINC05882763