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


ENAMINE-ZINC05937485

 MMsINC code: MMs01646487
Type: Neutral
Formula: C20H20N4O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)COc2nncc3c2cccc3)cc1
InChI:   InChI=1/C20H20N4O4S/c25-19(14-28-20-18-6-2-1-5-15(18)13-21-23-20)22-16-7-9-17(10-8-16)29(26,27)24-11-3-4-12-24/h1-2,5-10,13H,3-4,11-12,14H2,(H,22,25)

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)=94.4078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -4.82145  SlogP: 2.4318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343646  Sterimol/B1: 2.97931  Sterimol/B2: 4.15315  Sterimol/B3: 4.4537
  Sterimol/B4: 6.18125  Sterimol/L: 21.0626 
 
 Surface and Volume Properties
  Accessible surface: 673.934  Positive charged surface: 410.509  Negative charged surface: 253.056  Volume: 365.75
  Hydrophobic surface: 522.916  Hydrophilic surface: 151.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.