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


ENAMINE-ZINC03028560

 MMsINC code: MMs01289098
Type: Neutral
Formula: C14H12N2O3S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])\C=N\O)c1ccc(cc1)C
InChI:   InChI=1/C14H12N2O3S/c1-10-2-5-12(6-3-10)20-14-7-4-11(9-15-17)8-13(14)16(18)19/h2-9,17H,1H3/b15-9+

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)=94.0355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.327 g/mol  logS: -5.31562  SlogP: 3.86252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651216  Sterimol/B1: 3.55983  Sterimol/B2: 3.75227  Sterimol/B3: 4.31423
  Sterimol/B4: 7.24604  Sterimol/L: 14.5506 
 
 Surface and Volume Properties
  Accessible surface: 505.1  Positive charged surface: 258.046  Negative charged surface: 247.053  Volume: 256.375
  Hydrophobic surface: 315.222  Hydrophilic surface: 189.878
 
 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.