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


ENAMINE-ZINC06083749

 MMsINC code: MMs01653798
Type: Neutral
Formula: C19H22N4O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(NC(=O)C)cc1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H22N4O5S/c1-13(24)20-15-4-6-17(7-5-15)22-19(26)12-23(3)29(27,28)18-10-8-16(9-11-18)21-14(2)25/h4-11H,12H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)

Download   format file 
Drug Similarity  |  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)=98.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.474 g/mol  logS: -3.71377  SlogP: 1.8626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887193  Sterimol/B1: 3.28695  Sterimol/B2: 4.24615  Sterimol/B3: 5.78204
  Sterimol/B4: 7.9256  Sterimol/L: 16.2935 
 
 Surface and Volume Properties
  Accessible surface: 684.752  Positive charged surface: 424.009  Negative charged surface: 260.743  Volume: 375
  Hydrophobic surface: 490.235  Hydrophilic surface: 194.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.