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


ENAMINE-ZINC05689197

 MMsINC code: MMs01633508
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H22N4O3S/c1-13-14(2)28-19-18(13)20(26)24(12-21-19)11-17(25)22-15-3-5-16(6-4-15)23-7-9-27-10-8-23/h3-6,12H,7-11H2,1-2H3,(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)=150.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.63593  SlogP: 2.95584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685292  Sterimol/B1: 2.22694  Sterimol/B2: 3.06617  Sterimol/B3: 5.93281
  Sterimol/B4: 6.4431  Sterimol/L: 19.753 
 
 Surface and Volume Properties
  Accessible surface: 655.764  Positive charged surface: 439.24  Negative charged surface: 216.524  Volume: 363.375
  Hydrophobic surface: 527.052  Hydrophilic surface: 128.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.