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


ALFAAESAR-ZINC05240311

 MMsINC code: MMs00025830
Type: Ionized
Formula: C15H16NO6S2-
SMILES:   S(CCC(NC(OCC=1S(=O)(=O)c2c(C=1)cccc2)=O)C(=O)[O-])C
InChI:   InChI=1/C15H17NO6S2/c1-23-7-6-12(14(17)18)16-15(19)22-9-11-8-10-4-2-3-5-13(10)24(11,20)21/h2-5,8,12H,6-7,9H2,1H3,(H,16,19)(H,17,18)/p-1/t12-/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)=22.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.426 g/mol  logS: -3.91867  SlogP: 0.4126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550353  Sterimol/B1: 2.10322  Sterimol/B2: 2.66316  Sterimol/B3: 5.33565
  Sterimol/B4: 8.683  Sterimol/L: 17.1869 
 
 Surface and Volume Properties
  Accessible surface: 609.608  Positive charged surface: 293.222  Negative charged surface: 316.386  Volume: 312.375
  Hydrophobic surface: 364.108  Hydrophilic surface: 245.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00025829
ALFAAESAR-ZINC05240311