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


OTAVA-ZINC01933570

 MMsINC code: MMs02569356
Type: Neutral
Formula: C22H28N2O4S
SMILES:   s1c2c(CCCC2)c(C(=O)N(CCOC)CCOC)c1NC(=O)c1ccccc1
InChI:   InChI=1/C22H28N2O4S/c1-27-14-12-24(13-15-28-2)22(26)19-17-10-6-7-11-18(17)29-21(19)23-20(25)16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-15H2,1-2H3,(H,23,25)

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)=107.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.73411  SlogP: 3.61414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130302  Sterimol/B1: 2.34616  Sterimol/B2: 2.93762  Sterimol/B3: 6.25055
  Sterimol/B4: 9.4288  Sterimol/L: 15.6886 
 
 Surface and Volume Properties
  Accessible surface: 645.226  Positive charged surface: 472.758  Negative charged surface: 172.468  Volume: 399.375
  Hydrophobic surface: 597.882  Hydrophilic surface: 47.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.