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


PUBCHEM-ZINC06757568

 MMsINC code: MMs03853185
Type: Neutral
Formula: C25H26N2O2S
SMILES:   s1c(C)c(-c2ccc(cc2)CCC)c(C#N)c1NC(=O)Cc1ccc(OCC)cc1
InChI:   InChI=1/C25H26N2O2S/c1-4-6-18-7-11-20(12-8-18)24-17(3)30-25(22(24)16-26)27-23(28)15-19-9-13-21(14-10-19)29-5-2/h7-14H,4-6,15H2,1-3H3,(H,27,28)

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)=99.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -8.354  SlogP: 6.12754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264697  Sterimol/B1: 3.78601  Sterimol/B2: 4.00998  Sterimol/B3: 4.14307
  Sterimol/B4: 6.07148  Sterimol/L: 24.4449 
 
 Surface and Volume Properties
  Accessible surface: 762.881  Positive charged surface: 475.923  Negative charged surface: 286.958  Volume: 421.875
  Hydrophobic surface: 615.319  Hydrophilic surface: 147.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.