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


CHEMSTAR-ZINC01839774

 MMsINC code: MMs01079350
Type: Neutral
Formula: C26H29N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2cc(OCCCC)ccc2)cc1
InChI:   InChI=1/C26H29N3O3S/c1-2-3-17-32-23-7-4-6-20(19-23)25(30)27-21-9-11-22(12-10-21)28-13-15-29(16-14-28)26(31)24-8-5-18-33-24/h4-12,18-19H,2-3,13-17H2,1H3,(H,27,30)

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)=194.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.602 g/mol  logS: -6.16685  SlogP: 5.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258838  Sterimol/B1: 3.52483  Sterimol/B2: 3.68679  Sterimol/B3: 4.98972
  Sterimol/B4: 6.19154  Sterimol/L: 26.215 
 
 Surface and Volume Properties
  Accessible surface: 795.282  Positive charged surface: 493.446  Negative charged surface: 301.836  Volume: 443.75
  Hydrophobic surface: 679.007  Hydrophilic surface: 116.275
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.