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


ENAMINE-ZINC02626006

 MMsINC code: MMs01258780
Type: Tautomer
Formula: C25H26N4O3S2
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2cc(ccc2C)C)CC1)-c1ccccc
1
InChI:   InChI=1/C25H26N4O3S2/c1-17-8-9-18(2)21(14-17)34(31,32)29-12-10-28(11-13-29)15-22-26-24(30)23-20(16-33-25(23)27-22)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,26,27,30)

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)=141.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.64 g/mol  logS: -6.97186  SlogP: 3.81184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699669  Sterimol/B1: 3.05358  Sterimol/B2: 3.8106  Sterimol/B3: 5.43718
  Sterimol/B4: 6.19544  Sterimol/L: 21.7062 
 
 Surface and Volume Properties
  Accessible surface: 728.441  Positive charged surface: 422.347  Negative charged surface: 306.094  Volume: 443.375
  Hydrophobic surface: 609.409  Hydrophilic surface: 119.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01258779
ENAMINE-ZINC02626006