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


IFLAB-ZINC02708404

 MMsINC code: MMs01997629
Type: Neutral
Formula: C22H23NO5S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)C1OC(=O)c2c(C1)cccc2)C
InChI:   InChI=1/C22H23NO5S/c1-3-27-22(26)18-15-9-8-12(2)10-17(15)29-20(18)23-19(24)16-11-13-6-4-5-7-14(13)21(25)28-16/h4-7,12,16H,3,8-11H2,1-2H3,(H,23,24)/t12-,16-/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)=103.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -6.22489  SlogP: 3.76971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372731  Sterimol/B1: 2.48014  Sterimol/B2: 2.5389  Sterimol/B3: 4.52576
  Sterimol/B4: 10.1063  Sterimol/L: 19.4172 
 
 Surface and Volume Properties
  Accessible surface: 688.433  Positive charged surface: 424.766  Negative charged surface: 263.667  Volume: 379.75
  Hydrophobic surface: 523.735  Hydrophilic surface: 164.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.