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


NCID-ZINC01689977

 MMsINC code: MMs02322376
Type: Ionized
Formula: C12H6NO5S-
SMILES:   s1cccc1C(=O)c1c(cccc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C12H7NO5S/c14-11(9-5-2-6-19-9)10-7(12(15)16)3-1-4-8(10)13(17)18/h1-6H,(H,15,16)/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)=51.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.248 g/mol  logS: -4.28444  SlogP: 1.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145225  Sterimol/B1: 3.31822  Sterimol/B2: 4.2516  Sterimol/B3: 4.71624
  Sterimol/B4: 5.66162  Sterimol/L: 12.3892 
 
 Surface and Volume Properties
  Accessible surface: 430.748  Positive charged surface: 141.36  Negative charged surface: 289.388  Volume: 222.375
  Hydrophobic surface: 263.97  Hydrophilic surface: 166.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02322375
NCID-ZINC01689977