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


ENAMINE-ZINC03293725

 MMsINC code: MMs01354749
Type: Neutral
Formula: C17H17N3O6S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(=O)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17N3O6S/c21-14-10-16(17(22)18-12-4-2-1-3-5-12)19(11-14)27(25,26)15-8-6-13(7-9-15)20(23)24/h1-9,14,16,21H,10-11H2,(H,18,22)/t14-,16-/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)=108.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.404 g/mol  logS: -4.23317  SlogP: 1.3574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987782  Sterimol/B1: 3.51699  Sterimol/B2: 3.94038  Sterimol/B3: 4.55183
  Sterimol/B4: 7.62909  Sterimol/L: 17.9333 
 
 Surface and Volume Properties
  Accessible surface: 604.746  Positive charged surface: 305.868  Negative charged surface: 298.878  Volume: 328.625
  Hydrophobic surface: 399.751  Hydrophilic surface: 204.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.