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


ENAMINE-ZINC00092131

 MMsINC code: MMs01223862
Type: Neutral
Formula: C14H11NO4S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3,(H,16,17)

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)=78.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -5.46369  SlogP: 3.75262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698008  Sterimol/B1: 3.56249  Sterimol/B2: 3.74665  Sterimol/B3: 4.04014
  Sterimol/B4: 6.60129  Sterimol/L: 14.4142 
 
 Surface and Volume Properties
  Accessible surface: 489.781  Positive charged surface: 234.921  Negative charged surface: 254.86  Volume: 250
  Hydrophobic surface: 298.944  Hydrophilic surface: 190.837
 
 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


MMs01223863
ENAMINE-ZINC00092131