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


ENAMINE-ZINC03262042

 MMsINC code: MMs01337313
Type: Neutral
Formula: C20H22N2O4S2
SMILES:   S(=O)(=O)(CC)c1cc2nc(SCC(=O)NCCCc3ccccc3)oc2cc1
InChI:   InChI=1/C20H22N2O4S2/c1-2-28(24,25)16-10-11-18-17(13-16)22-20(26-18)27-14-19(23)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3,(H,21,23)

Download   format file 
Drug Similarity  |  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)=53.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -6.30964  SlogP: 3.46247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02152  Sterimol/B1: 2.76523  Sterimol/B2: 3.61741  Sterimol/B3: 4.57821
  Sterimol/B4: 5.42347  Sterimol/L: 24.0071 
 
 Surface and Volume Properties
  Accessible surface: 723.734  Positive charged surface: 417.681  Negative charged surface: 306.054  Volume: 380
  Hydrophobic surface: 509.88  Hydrophilic surface: 213.854
 
 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.