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


ENAMINE-ZINC02673093

 MMsINC code: MMs01285087
Type: Neutral
Formula: C29H27N3O3S
SMILES:   S(=O)(=O)(\C(=C/c1cn(nc1-c1ccc(OCCC)cc1C)-c1ccccc1)\C#N)c1cc
c(cc1)C
InChI:   InChI=1/C29H27N3O3S/c1-4-16-35-25-12-15-28(22(3)17-25)29-23(20-32(31-29)24-8-6-5-7-9-24)18-27(19-30)36(33,34)26-13-10-21(2)11-14-26/h5-15,17-18,20H,4,16H2,1-3H3/b27-18-

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)=160.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.619 g/mol  logS: -8.3185  SlogP: 6.28332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1281  Sterimol/B1: 4.54992  Sterimol/B2: 4.94538  Sterimol/B3: 5.36535
  Sterimol/B4: 10.2375  Sterimol/L: 19.8183 
 
 Surface and Volume Properties
  Accessible surface: 817.872  Positive charged surface: 442.481  Negative charged surface: 375.391  Volume: 476.25
  Hydrophobic surface: 668.521  Hydrophilic surface: 149.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.