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


ENAMINE-ZINC03502041

 MMsINC code: MMs01477232
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC(CCC)C)=O)c1ccccc1
InChI:   InChI=1/C20H22N2O5S/c1-3-7-14(2)21-19(23)13-27-20(24)15-10-11-18(17(12-15)22(25)26)28-16-8-5-4-6-9-16/h4-6,8-12,14H,3,7,13H2,1-2H3,(H,21,23)/t14-/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)=96.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -6.94608  SlogP: 4.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057017  Sterimol/B1: 2.54618  Sterimol/B2: 5.84827  Sterimol/B3: 6.08606
  Sterimol/B4: 6.92945  Sterimol/L: 18.3967 
 
 Surface and Volume Properties
  Accessible surface: 694.618  Positive charged surface: 393.1  Negative charged surface: 301.518  Volume: 369.5
  Hydrophobic surface: 476.143  Hydrophilic surface: 218.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.