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


IBS-ZINC01102359

 MMsINC code: MMs01761230
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(CC(=O)Nc1cccc(C)c1C)C=1NC(=O)CC(C=1C#N)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C24H25N3O4S/c1-4-31-21-10-16(8-9-20(21)28)17-11-22(29)27-24(18(17)12-25)32-13-23(30)26-19-7-5-6-14(2)15(19)3/h5-10,17,28H,4,11,13H2,1-3H3,(H,26,30)(H,27,29)/t17-/m1/s1

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)=121.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -6.15043  SlogP: 4.11832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513678  Sterimol/B1: 3.82278  Sterimol/B2: 5.06885  Sterimol/B3: 5.29965
  Sterimol/B4: 6.48495  Sterimol/L: 22.5714 
 
 Surface and Volume Properties
  Accessible surface: 752.726  Positive charged surface: 449.554  Negative charged surface: 303.172  Volume: 421.5
  Hydrophobic surface: 496.561  Hydrophilic surface: 256.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.