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


CHEMDIV-ZINC04115468

 MMsINC code: MMs00927513
Type: Neutral
Formula: C22H37N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCCN(Cc1ccccc1)C(C)C)CCC
InChI:   InChI=1/C22H37N3O3S/c1-4-16-29(27,28)25-15-8-12-21(18-25)22(26)23-13-9-14-24(19(2)3)17-20-10-6-5-7-11-20/h5-7,10-11,19,21H,4,8-9,12-18H2,1-3H3,(H,23,26)/t21-/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)=42.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.622 g/mol  logS: -3.00697  SlogP: 3.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662741  Sterimol/B1: 2.31235  Sterimol/B2: 5.58617  Sterimol/B3: 6.22021
  Sterimol/B4: 6.9467  Sterimol/L: 21.0524 
 
 Surface and Volume Properties
  Accessible surface: 763.6  Positive charged surface: 522.04  Negative charged surface: 241.56  Volume: 428
  Hydrophobic surface: 609.604  Hydrophilic surface: 153.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00927514
CHEMDIV-ZINC04115468