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


ENAMINE-ZINC05505864

 MMsINC code: MMs01617808
Type: Neutral
Formula: C17H16N2O6S
SMILES:   s1cccc1C(=O)CCC(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O
InChI:   InChI=1/C17H16N2O6S/c1-11(17(22)18-12-4-2-5-13(10-12)19(23)24)25-16(21)8-7-14(20)15-6-3-9-26-15/h2-6,9-11H,7-8H2,1H3,(H,18,22)/t11-/m1/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)=82.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.389 g/mol  logS: -4.78234  SlogP: 3.1896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050235  Sterimol/B1: 2.19001  Sterimol/B2: 2.34983  Sterimol/B3: 5.98228
  Sterimol/B4: 6.43122  Sterimol/L: 21.4154 
 
 Surface and Volume Properties
  Accessible surface: 637.735  Positive charged surface: 300.015  Negative charged surface: 337.719  Volume: 324.5
  Hydrophobic surface: 430.599  Hydrophilic surface: 207.136
 
 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.