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


ASINEX-ZINC00660125

 MMsINC code: MMs00146493
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S1CC(=O)N(CCc2ccccc2)C1c1ccc(cc1)C(=O)NC(CC)C
InChI:   InChI=1/C22H26N2O2S/c1-3-16(2)23-21(26)18-9-11-19(12-10-18)22-24(20(25)15-27-22)14-13-17-7-5-4-6-8-17/h4-12,16,22H,3,13-15H2,1-2H3,(H,23,26)/t16-,22-/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)=69.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.27816  SlogP: 4.12707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101214  Sterimol/B1: 3.25178  Sterimol/B2: 4.50773  Sterimol/B3: 5.00481
  Sterimol/B4: 9.07225  Sterimol/L: 15.2992 
 
 Surface and Volume Properties
  Accessible surface: 676.008  Positive charged surface: 403.921  Negative charged surface: 272.087  Volume: 382.125
  Hydrophobic surface: 529.844  Hydrophilic surface: 146.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.