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


ENAMINE-ZINC05674387

 MMsINC code: MMs01631702
Type: Neutral
Formula: C19H26N4O4S
SMILES:   s1c2CCCCc2cc1C(=O)N(CCOC)C=1C(=O)NC(=O)N(CCC)C=1N
InChI:   InChI=1/C19H26N4O4S/c1-3-8-23-16(20)15(17(24)21-19(23)26)22(9-10-27-2)18(25)14-11-12-6-4-5-7-13(12)28-14/h11H,3-10,20H2,1-2H3,(H,21,24,26)

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)=135.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -3.82031  SlogP: 1.80504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874258  Sterimol/B1: 2.42391  Sterimol/B2: 3.07045  Sterimol/B3: 4.41502
  Sterimol/B4: 8.20047  Sterimol/L: 17.7766 
 
 Surface and Volume Properties
  Accessible surface: 641.219  Positive charged surface: 482.198  Negative charged surface: 159.021  Volume: 368.5
  Hydrophobic surface: 461.616  Hydrophilic surface: 179.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.