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


PUBCHEM-ZINC03893281

 MMsINC code: MMs03083540
Type: Neutral
Formula: C12H13NO7S
SMILES:   S1(=O)(=O)CC(OC(=O)COc2ccccc2[N+](=O)[O-])CC1
InChI:   InChI=1/C12H13NO7S/c14-12(20-9-5-6-21(17,18)8-9)7-19-11-4-2-1-3-10(11)13(15)16/h1-4,9H,5-8H2/t9-/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)=74.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.302 g/mol  logS: -3.09544  SlogP: 0.7039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0391235  Sterimol/B1: 3.44914  Sterimol/B2: 3.48797  Sterimol/B3: 3.58328
  Sterimol/B4: 5.81429  Sterimol/L: 16.0896 
 
 Surface and Volume Properties
  Accessible surface: 520.98  Positive charged surface: 260.734  Negative charged surface: 260.246  Volume: 252.75
  Hydrophobic surface: 333.841  Hydrophilic surface: 187.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.