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


ENAMINE-ZINC04977646

 MMsINC code: MMs01570961
Type: Neutral
Formula: C15H12N2O5S
SMILES:   s1cccc1\C=C\C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C15H12N2O5S/c18-14(16-11-3-5-12(6-4-11)17(20)21)10-22-15(19)8-7-13-2-1-9-23-13/h1-9H,10H2,(H,16,18)/b8-7+

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)=83.8316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.336 g/mol  logS: -4.86576  SlogP: 2.8514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00866751  Sterimol/B1: 2.47493  Sterimol/B2: 2.924  Sterimol/B3: 3.70707
  Sterimol/B4: 4.72218  Sterimol/L: 20.7 
 
 Surface and Volume Properties
  Accessible surface: 576.705  Positive charged surface: 251.352  Negative charged surface: 325.353  Volume: 285.375
  Hydrophobic surface: 404.673  Hydrophilic surface: 172.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.