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


ENAMINE-ZINC04977707

 MMsINC code: MMs01570980
Type: Neutral
Formula: C22H29NO4S
SMILES:   s1c2c(nc1CCC(OCC(OC1CC(CCC1C(C)C)C)=O)=O)cccc2
InChI:   InChI=1/C22H29NO4S/c1-14(2)16-9-8-15(3)12-18(16)27-22(25)13-26-21(24)11-10-20-23-17-6-4-5-7-19(17)28-20/h4-7,14-16,18H,8-13H2,1-3H3/t15-,16+,18+/m0/s1

Download   format file 
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)=61.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.543 g/mol  logS: -5.85367  SlogP: 4.77607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0365791  Sterimol/B1: 1.99295  Sterimol/B2: 3.28575  Sterimol/B3: 4.2377
  Sterimol/B4: 9.0278  Sterimol/L: 20.8383 
 
 Surface and Volume Properties
  Accessible surface: 715.148  Positive charged surface: 462.449  Negative charged surface: 252.699  Volume: 392.375
  Hydrophobic surface: 572.344  Hydrophilic surface: 142.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.