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


PUBCHEM-ZINC06884504

 MMsINC code: MMs03888828
Type: Ionized
Formula: C14H10NO4S-
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H11NO4S/c16-14(17)12-6-1-2-7-13(12)20-9-10-4-3-5-11(8-10)15(18)19/h1-8H,9H2,(H,16,17)/p-1

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)=65.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -5.19426  SlogP: 2.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255198  Sterimol/B1: 2.47707  Sterimol/B2: 3.64023  Sterimol/B3: 4.11741
  Sterimol/B4: 5.03383  Sterimol/L: 15.4113 
 
 Surface and Volume Properties
  Accessible surface: 492.411  Positive charged surface: 189.942  Negative charged surface: 302.47  Volume: 251
  Hydrophobic surface: 306.598  Hydrophilic surface: 185.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs03888827
PUBCHEM-ZINC06884504