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


IFLAB-ZINC01809309

 MMsINC code: MMs01987169
Type: Neutral
Formula: C15H14N2O5S2
SMILES:   S1\C(=C\c2ccccc2[N+](=O)[O-])\C(=O)N(CC(OCCC)=O)C1=S
InChI:   InChI=1/C15H14N2O5S2/c1-2-7-22-13(18)9-16-14(19)12(24-15(16)23)8-10-5-3-4-6-11(10)17(20)21/h3-6,8H,2,7,9H2,1H3/b12-8-

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)=82.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.418 g/mol  logS: -5.96533  SlogP: 2.7492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565095  Sterimol/B1: 2.47708  Sterimol/B2: 4.21343  Sterimol/B3: 5.0789
  Sterimol/B4: 6.807  Sterimol/L: 18.5073 
 
 Surface and Volume Properties
  Accessible surface: 591.382  Positive charged surface: 282.391  Negative charged surface: 308.991  Volume: 307.5
  Hydrophobic surface: 330.039  Hydrophilic surface: 261.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.