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


PUBCHEM-ZINC06145434

 MMsINC code: MMs03562639
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S1CC(CC1=O)C(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1)CCOC
InChI:   InChI=1/C22H30N2O4S/c1-28-13-12-24(22(27)17-14-19(25)29-15-17)20(16-8-4-2-5-9-16)21(26)23-18-10-6-3-7-11-18/h2,4-5,8-9,17-18,20H,3,6-7,10-15H2,1H3,(H,23,26)/t17-,20-/m1/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)=157.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -4.3778  SlogP: 3.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145761  Sterimol/B1: 3.00949  Sterimol/B2: 3.80402  Sterimol/B3: 5.54541
  Sterimol/B4: 8.70707  Sterimol/L: 16.9014 
 
 Surface and Volume Properties
  Accessible surface: 658.302  Positive charged surface: 447.419  Negative charged surface: 210.883  Volume: 398.375
  Hydrophobic surface: 505.544  Hydrophilic surface: 152.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.