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


PUBCHEM-ZINC06182382

 MMsINC code: MMs03585010
Type: Neutral
Formula: C26H26N4OS
SMILES:   s1cccc1C(N1CCCC1)C(NC(=O)c1cc(nc2c1cccc2)-c1ncccc1)C
InChI:   InChI=1/C26H26N4OS/c1-18(25(24-12-8-16-32-24)30-14-6-7-15-30)28-26(31)20-17-23(22-11-4-5-13-27-22)29-21-10-3-2-9-19(20)21/h2-5,8-13,16-18,25H,6-7,14-15H2,1H3,(H,28,31)/t18-,25-/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)=135.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.587 g/mol  logS: -5.57744  SlogP: 5.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103753  Sterimol/B1: 2.26351  Sterimol/B2: 5.19618  Sterimol/B3: 7.57675
  Sterimol/B4: 8.67579  Sterimol/L: 16.8318 
 
 Surface and Volume Properties
  Accessible surface: 718.676  Positive charged surface: 442.161  Negative charged surface: 270.832  Volume: 427.375
  Hydrophobic surface: 646.194  Hydrophilic surface: 72.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03585011
PUBCHEM-ZINC06182382