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


CHEMBLOCK-ZINC01081009

 MMsINC code: MMs00515510
Type: Neutral
Formula: C17H13N3O5S
SMILES:   s1cccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)NCc1occc1
InChI:   InChI=1/C17H13N3O5S/c21-16(18-10-12-3-1-7-25-12)13-6-5-11(20(23)24)9-14(13)19-17(22)15-4-2-8-26-15/h1-9H,10H2,(H,18,21)(H,19,22)

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)=77.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.373 g/mol  logS: -5.61737  SlogP: 3.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325471  Sterimol/B1: 3.18778  Sterimol/B2: 3.58102  Sterimol/B3: 4.91209
  Sterimol/B4: 8.69812  Sterimol/L: 17.2246 
 
 Surface and Volume Properties
  Accessible surface: 604.987  Positive charged surface: 254.214  Negative charged surface: 350.772  Volume: 314.75
  Hydrophobic surface: 441.574  Hydrophilic surface: 163.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.