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


PUBCHEM-ZINC01087351

 MMsINC code: MMs02767114
Type: Neutral
Formula: C20H22N2O4S2
SMILES:   S(CC(=O)N1CCN(CC1)C(=O)CSc1ccccc1O)c1ccccc1O
InChI:   InChI=1/C20H22N2O4S2/c23-15-5-1-3-7-17(15)27-13-19(25)21-9-11-22(12-10-21)20(26)14-28-18-8-4-2-6-16(18)24/h1-8,23-24H,9-14H2

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)=120.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -4.78012  SlogP: 2.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131031  Sterimol/B1: 2.4765  Sterimol/B2: 2.83855  Sterimol/B3: 3.17986
  Sterimol/B4: 8.71503  Sterimol/L: 20.6369 
 
 Surface and Volume Properties
  Accessible surface: 691.281  Positive charged surface: 417.081  Negative charged surface: 274.2  Volume: 381.25
  Hydrophobic surface: 480.076  Hydrophilic surface: 211.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.