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


CHEMDIV-ZINC06866732

 MMsINC code: MMs01048635
Type: Neutral
Formula: C23H28N2O3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)CC)c1cc2CC(N(c2cc1)C(=O)C1CC1)C
InChI:   InChI=1/C23H28N2O3S/c1-3-20(14-17-7-5-4-6-8-17)24-29(27,28)21-11-12-22-19(15-21)13-16(2)25(22)23(26)18-9-10-18/h4-8,11-12,15-16,18,20,24H,3,9-10,13-14H2,1-2H3/t16-,20-/m0/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)=75.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.49725  SlogP: 3.67374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12436  Sterimol/B1: 2.93356  Sterimol/B2: 4.19109  Sterimol/B3: 5.11933
  Sterimol/B4: 7.41756  Sterimol/L: 16.4462 
 
 Surface and Volume Properties
  Accessible surface: 612.482  Positive charged surface: 383.456  Negative charged surface: 229.026  Volume: 400.5
  Hydrophobic surface: 459.998  Hydrophilic surface: 152.484
 
 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.