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


AURORAFEINCHEMIE-ZINC04979645

 MMsINC code: MMs00471901
Type: Neutral
Formula: C18H17N3O6S
SMILES:   s1cccc1C(=O)N1CCCC1C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C18H17N3O6S/c22-16(19-12-5-7-13(8-6-12)21(25)26)11-27-18(24)14-3-1-9-20(14)17(23)15-4-2-10-28-15/h2,4-8,10,14H,1,3,9,11H2,(H,19,22)/t14-/m0/s1

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)=127.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.415 g/mol  logS: -4.9789  SlogP: 2.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216789  Sterimol/B1: 2.35425  Sterimol/B2: 2.56051  Sterimol/B3: 3.74915
  Sterimol/B4: 7.56635  Sterimol/L: 21.6728 
 
 Surface and Volume Properties
  Accessible surface: 655.004  Positive charged surface: 337.45  Negative charged surface: 317.554  Volume: 341.875
  Hydrophobic surface: 470.765  Hydrophilic surface: 184.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.