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


CHEMBLOCK-ZINC01064416

 MMsINC code: MMs00512361
Type: Neutral
Formula: C22H26N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCOCC2)c1NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C22H26N2O3S/c1-14-4-3-5-16(12-14)20(25)23-21-19(22(26)24-8-10-27-11-9-24)17-7-6-15(2)13-18(17)28-21/h3-5,12,15H,6-11,13H2,1-2H3,(H,23,25)/t15-/m1/s1

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)=102.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -5.72945  SlogP: 3.90596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586105  Sterimol/B1: 3.28566  Sterimol/B2: 3.90257  Sterimol/B3: 4.51769
  Sterimol/B4: 9.15064  Sterimol/L: 17.7895 
 
 Surface and Volume Properties
  Accessible surface: 653.301  Positive charged surface: 442.764  Negative charged surface: 210.538  Volume: 384.125
  Hydrophobic surface: 566.369  Hydrophilic surface: 86.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.