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


ENAMINE-ZINC03604031

 MMsINC code: MMs01521974
Type: Neutral
Formula: C19H26N4O3S
SMILES:   S(CC(=O)N(CCCC)C=1C(=O)NC(=O)N(CCC)C=1N)c1ccccc1
InChI:   InChI=1/C19H26N4O3S/c1-3-5-12-22(15(24)13-27-14-9-7-6-8-10-14)16-17(20)23(11-4-2)19(26)21-18(16)25/h6-10H,3-5,11-13,20H2,1-2H3,(H,21,25,26)

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)=66.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -4.87423  SlogP: 2.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946889  Sterimol/B1: 2.25286  Sterimol/B2: 3.78683  Sterimol/B3: 4.95038
  Sterimol/B4: 9.93324  Sterimol/L: 18.5681 
 
 Surface and Volume Properties
  Accessible surface: 670.064  Positive charged surface: 413.601  Negative charged surface: 256.463  Volume: 372.875
  Hydrophobic surface: 434.638  Hydrophilic surface: 235.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.