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


ENAMINE-ZINC03403411

 MMsINC code: MMs01421249
Type: Tautomer
Formula: C25H24N4O3S2
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1)-c1cccc
c1
InChI:   InChI=1/C25H24N4O3S2/c30-24-23-21(20-9-5-2-6-10-20)18-33-25(23)27-22(26-24)17-28-12-14-29(15-13-28)34(31,32)16-11-19-7-3-1-4-8-19/h1-11,16,18H,12-15,17H2,(H,26,27,30)/b16-11+

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)=115.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.624 g/mol  logS: -6.55408  SlogP: 3.8068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372018  Sterimol/B1: 2.66543  Sterimol/B2: 3.12778  Sterimol/B3: 5.38196
  Sterimol/B4: 8.35551  Sterimol/L: 22.3578 
 
 Surface and Volume Properties
  Accessible surface: 767.885  Positive charged surface: 433.596  Negative charged surface: 334.289  Volume: 447
  Hydrophobic surface: 646.905  Hydrophilic surface: 120.98
 
 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:


MMs01421248
ENAMINE-ZINC03403411