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


ENAMINE-ZINC04218549

 MMsINC code: MMs01535513
Type: Ionized
Formula: C13H13N2O4S-
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)[O-])c1ccc(cc1)C#N
InChI:   InChI=1/C13H14N2O4S/c14-9-10-1-3-12(4-2-10)20(18,19)15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-8H2,(H,16,17)/p-1

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)=20.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -2.21452  SlogP: -0.291116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156645  Sterimol/B1: 2.45539  Sterimol/B2: 4.02735  Sterimol/B3: 4.93726
  Sterimol/B4: 4.96037  Sterimol/L: 15.0724 
 
 Surface and Volume Properties
  Accessible surface: 486.016  Positive charged surface: 251.43  Negative charged surface: 234.586  Volume: 254.5
  Hydrophobic surface: 259.21  Hydrophilic surface: 226.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs01535512
ENAMINE-ZINC04218549