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


ASINEX-ZINC02070322

 MMsINC code: MMs00263000
Type: Neutral
Formula: C17H11N3O5S2
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(NC(=O)c2cc([N+](=O)[O-])ccc2)C1=
S
InChI:   InChI=1/C17H11N3O5S2/c21-13-6-1-3-10(7-13)8-14-16(23)19(17(26)27-14)18-15(22)11-4-2-5-12(9-11)20(24)25/h1-9,21H,(H,18,22)/b14-8-

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)=127.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.423 g/mol  logS: -6.71862  SlogP: 2.8466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493658  Sterimol/B1: 2.99436  Sterimol/B2: 4.23499  Sterimol/B3: 4.68626
  Sterimol/B4: 6.52771  Sterimol/L: 19.6714 
 
 Surface and Volume Properties
  Accessible surface: 609.267  Positive charged surface: 234.05  Negative charged surface: 375.218  Volume: 325.625
  Hydrophobic surface: 309.602  Hydrophilic surface: 299.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.