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


PUBCHEM-ZINC04223593

 MMsINC code: MMs03103011
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c2c(CCN(C2)Cc2ccccc2)c(C#N)c1NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H23N3OS/c1-16-8-9-19(12-17(16)2)23(28)26-24-21(13-25)20-10-11-27(15-22(20)29-24)14-18-6-4-3-5-7-18/h3-9,12H,10-11,14-15H2,1-2H3,(H,26,28)

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)=113.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -6.59479  SlogP: 5.57999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315272  Sterimol/B1: 3.76681  Sterimol/B2: 3.89405  Sterimol/B3: 5.48057
  Sterimol/B4: 6.50507  Sterimol/L: 19.2167 
 
 Surface and Volume Properties
  Accessible surface: 687.671  Positive charged surface: 404.677  Negative charged surface: 282.995  Volume: 393.25
  Hydrophobic surface: 579.769  Hydrophilic surface: 107.902
 
 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


MMs03103012
PUBCHEM-ZINC04223593