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


PUBCHEM-ZINC00314376

 MMsINC code: MMs02652720
Type: Neutral
Formula: C12H13NO6S
SMILES:   S(=O)(=O)(C1CCCC1C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H13NO6S/c14-12(15)10-2-1-3-11(10)20(18,19)9-6-4-8(5-7-9)13(16)17/h4-7,10-11H,1-3H2,(H,14,15)/t10-,11-/m1/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)=47.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.303 g/mol  logS: -2.82227  SlogP: 1.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872323  Sterimol/B1: 3.46205  Sterimol/B2: 3.56734  Sterimol/B3: 3.73323
  Sterimol/B4: 4.92432  Sterimol/L: 14.2476 
 
 Surface and Volume Properties
  Accessible surface: 472.906  Positive charged surface: 229.173  Negative charged surface: 243.733  Volume: 243.5
  Hydrophobic surface: 256.953  Hydrophilic surface: 215.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02652721
PUBCHEM-ZINC00314376