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


ENAMINE-ZINC03191607

 MMsINC code: MMs01301384
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(CCCC(O)=O)C1=O
InChI:   InChI=1/C14H12N2O6S/c17-12(18)5-2-6-15-13(19)11(23-14(15)20)8-9-3-1-4-10(7-9)16(21)22/h1,3-4,7-8H,2,5-6H2,(H,17,18)/b11-8+

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)=46.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -3.85443  SlogP: 2.4959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990978  Sterimol/B1: 2.47492  Sterimol/B2: 3.71596  Sterimol/B3: 5.76144
  Sterimol/B4: 6.5083  Sterimol/L: 15.3781 
 
 Surface and Volume Properties
  Accessible surface: 539.391  Positive charged surface: 251.026  Negative charged surface: 288.364  Volume: 274.875
  Hydrophobic surface: 255.594  Hydrophilic surface: 283.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01301385
ENAMINE-ZINC03191607