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


CHEMDIV-ZINC06901504

 MMsINC code: MMs01059330
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc2c(n(cc2)CC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C22H31N3O3S/c26-22(23-19-8-4-3-5-9-19)17-24-15-12-18-16-20(10-11-21(18)24)29(27,28)25-13-6-1-2-7-14-25/h10-12,15-16,19H,1-9,13-14,17H2,(H,23,26)

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)=52.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.08198  SlogP: 3.9213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371407  Sterimol/B1: 3.75216  Sterimol/B2: 3.81182  Sterimol/B3: 4.15039
  Sterimol/B4: 6.38677  Sterimol/L: 20.7669 
 
 Surface and Volume Properties
  Accessible surface: 692.911  Positive charged surface: 477.357  Negative charged surface: 210.024  Volume: 399.75
  Hydrophobic surface: 598.738  Hydrophilic surface: 94.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.