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


COMGENEX-ZINC04761571

 MMsINC code: MMs01158488
Type: Neutral
Formula: C26H27NO2S
SMILES:   S1CCN(C(=O)C(CC)c2ccccc2)C1c1ccccc1OCc1ccccc1
InChI:   InChI=1/C26H27NO2S/c1-2-22(21-13-7-4-8-14-21)25(28)27-17-18-30-26(27)23-15-9-10-16-24(23)29-19-20-11-5-3-6-12-20/h3-16,22,26H,2,17-19H2,1H3/t22-,26+/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)=123.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.573 g/mol  logS: -6.81111  SlogP: 6.3953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919798  Sterimol/B1: 3.5548  Sterimol/B2: 4.26946  Sterimol/B3: 4.41512
  Sterimol/B4: 8.57695  Sterimol/L: 16.4136 
 
 Surface and Volume Properties
  Accessible surface: 690.428  Positive charged surface: 423.331  Negative charged surface: 267.097  Volume: 415.125
  Hydrophobic surface: 635.06  Hydrophilic surface: 55.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.