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


ENAMINE-ZINC03186670

 MMsINC code: MMs01299616
Type: Neutral
Formula: C12H11N3O5S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(N)cc1
InChI:   InChI=1/C12H11N3O5S/c13-8-1-4-10(5-2-8)21(19,20)14-11-7-9(15(17)18)3-6-12(11)16/h1-7,14,16H,13H2

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)=69.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.302 g/mol  logS: -3.19588  SlogP: 1.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268977  Sterimol/B1: 3.9915  Sterimol/B2: 4.31835  Sterimol/B3: 4.91823
  Sterimol/B4: 5.29355  Sterimol/L: 11.9043 
 
 Surface and Volume Properties
  Accessible surface: 480.457  Positive charged surface: 225.063  Negative charged surface: 255.394  Volume: 246.625
  Hydrophobic surface: 218.012  Hydrophilic surface: 262.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.