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


NCID-ZINC01617531

 MMsINC code: MMs02266673
Type: Neutral
Formula: C21H23NO4S3
SMILES:   S1CC(N(C(=O)CC2CC=CCC2CC(Sc2ccccc2)=O)C1=S)C(OC)=O
InChI:   InChI=1/C21H23NO4S3/c1-26-20(25)17-13-28-21(27)22(17)18(23)11-14-7-5-6-8-15(14)12-19(24)29-16-9-3-2-4-10-16/h2-6,9-10,14-15,17H,7-8,11-13H2,1H3/t14-,15+,17+/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)=134.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.616 g/mol  logS: -7.06751  SlogP: 4.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571031  Sterimol/B1: 3.40787  Sterimol/B2: 3.75086  Sterimol/B3: 4.3417
  Sterimol/B4: 6.80875  Sterimol/L: 20.4844 
 
 Surface and Volume Properties
  Accessible surface: 688.016  Positive charged surface: 403.749  Negative charged surface: 284.266  Volume: 397
  Hydrophobic surface: 477.483  Hydrophilic surface: 210.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.