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


ENAMINE-ZINC03344428

 MMsINC code: MMs01385220
Type: Neutral
Formula: C25H23N5O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C25H23N5O4S/c31-35(32,19-7-8-22-23(16-19)34-15-14-33-22)30-12-10-29(11-13-30)25-20-5-1-2-6-21(20)27-24(28-25)18-4-3-9-26-17-18/h1-9,16-17H,10-15H2

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)=148.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.556 g/mol  logS: -5.90695  SlogP: 2.9739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925519  Sterimol/B1: 3.52202  Sterimol/B2: 4.0581  Sterimol/B3: 4.65333
  Sterimol/B4: 9.94347  Sterimol/L: 17.5012 
 
 Surface and Volume Properties
  Accessible surface: 718.5  Positive charged surface: 476.708  Negative charged surface: 232.386  Volume: 434
  Hydrophobic surface: 593.123  Hydrophilic surface: 125.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.