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


ASINEX-ZINC00893774

 MMsINC code: MMs00210709
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C21H26N2O4S/c1-17-11-13-22(14-12-17)21(24)16-23(18-7-6-8-19(15-18)27-2)28(25,26)20-9-4-3-5-10-20/h3-10,15,17H,11-14,16H2,1-2H3

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)=86.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.50863  SlogP: 3.149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162449  Sterimol/B1: 3.00675  Sterimol/B2: 4.98497  Sterimol/B3: 5.66895
  Sterimol/B4: 9.59772  Sterimol/L: 14.3848 
 
 Surface and Volume Properties
  Accessible surface: 643.803  Positive charged surface: 432.082  Negative charged surface: 211.721  Volume: 379.875
  Hydrophobic surface: 546.896  Hydrophilic surface: 96.907
 
 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.