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


ASINEX-ZINC00786556

 MMsINC code: MMs00163996
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCCC1)c1cc(OC)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O4S/c1-17-9-11-20(12-10-17)28(25,26)23(18-7-6-8-19(15-18)27-2)16-21(24)22-13-4-3-5-14-22/h6-12,15H,3-5,13-14,16H2,1-2H3

Download   format file 
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)=98.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.46733  SlogP: 3.21142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10101  Sterimol/B1: 2.57505  Sterimol/B2: 3.06962  Sterimol/B3: 5.75127
  Sterimol/B4: 9.35874  Sterimol/L: 16.2841 
 
 Surface and Volume Properties
  Accessible surface: 666.325  Positive charged surface: 436.071  Negative charged surface: 230.255  Volume: 379.625
  Hydrophobic surface: 587.136  Hydrophilic surface: 79.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.