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


ENAMINE-ZINC03414255

 MMsINC code: MMs01427946
Type: Neutral
Formula: C26H28N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1c(n(nc1C)-c1ccccc1)C)\C=C\c1
ccccc1
InChI:   InChI=1/C26H28N4O3S/c1-21-25(22(2)30(27-21)24-11-7-4-8-12-24)13-14-26(31)28-16-18-29(19-17-28)34(32,33)20-15-23-9-5-3-6-10-23/h3-15,20H,16-19H2,1-2H3/b14-13+,20-15+

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)=121.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.601 g/mol  logS: -4.78488  SlogP: 3.64724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687351  Sterimol/B1: 2.25116  Sterimol/B2: 3.66032  Sterimol/B3: 6.47194
  Sterimol/B4: 7.85442  Sterimol/L: 21.6241 
 
 Surface and Volume Properties
  Accessible surface: 797.091  Positive charged surface: 459.275  Negative charged surface: 337.816  Volume: 455.375
  Hydrophobic surface: 692.786  Hydrophilic surface: 104.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.