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


CHEMDIV-ZINC04078690

 MMsINC code: MMs00925317
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C22H28N2O3S/c1-4-18-7-5-6-8-21(18)23-22(25)19-9-11-20(12-10-19)28(26,27)24-14-16(2)13-17(3)15-24/h5-12,16-17H,4,13-15H2,1-3H3,(H,23,25)/t16-,17+

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)=76.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.10181  SlogP: 4.16787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495017  Sterimol/B1: 2.39911  Sterimol/B2: 3.40319  Sterimol/B3: 4.71473
  Sterimol/B4: 7.23107  Sterimol/L: 19.2708 
 
 Surface and Volume Properties
  Accessible surface: 676.259  Positive charged surface: 415.192  Negative charged surface: 261.068  Volume: 387.75
  Hydrophobic surface: 534.136  Hydrophilic surface: 142.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.