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


ENAMINE-ZINC04562857

 MMsINC code: MMs01547375
Type: Neutral
Formula: C22H25N3OS
SMILES:   S(C(C(=O)NC(CCc1ccccc1)C)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C22H25N3OS/c1-15(13-14-18-9-5-4-6-10-18)23-21(26)16(2)27-22-19-11-7-8-12-20(19)24-17(3)25-22/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)/t15-,16-/m0/s1

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)=70.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -6.3175  SlogP: 4.55629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363602  Sterimol/B1: 2.05878  Sterimol/B2: 3.225  Sterimol/B3: 4.38119
  Sterimol/B4: 8.68711  Sterimol/L: 20.3944 
 
 Surface and Volume Properties
  Accessible surface: 685.749  Positive charged surface: 400.193  Negative charged surface: 280.246  Volume: 378.875
  Hydrophobic surface: 560.858  Hydrophilic surface: 124.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.