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


PUBCHEM-ZINC04668724

 MMsINC code: MMs03150713
Type: Neutral
Formula: C12H14N2O6S
SMILES:   s1c(C2(CCCCC2)CC(O)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O6S/c15-10(16)7-12(4-2-1-3-5-12)11-8(13(17)18)6-9(21-11)14(19)20/h6H,1-5,7H2,(H,15,16)

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)=129.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -4.84322  SlogP: 3.2411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289864  Sterimol/B1: 3.60212  Sterimol/B2: 4.11994  Sterimol/B3: 4.25263
  Sterimol/B4: 5.54797  Sterimol/L: 13.3193 
 
 Surface and Volume Properties
  Accessible surface: 459.229  Positive charged surface: 213.782  Negative charged surface: 245.447  Volume: 246.375
  Hydrophobic surface: 242.761  Hydrophilic surface: 216.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03150714
PUBCHEM-ZINC04668724