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


ENAMINE-ZINC06586301

 MMsINC code: MMs01678387
Type: Neutral
Formula: C21H23NO2S2
SMILES:   S1CCSC1c1ccccc1OCC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H23NO2S2/c23-20(22-18-10-5-7-15-6-1-2-8-16(15)18)14-24-19-11-4-3-9-17(19)21-25-12-13-26-21/h1-4,6,8-9,11,18,21H,5,7,10,12-14H2,(H,22,23)/t18-/m0/s1

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)=105.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.552 g/mol  logS: -6.26348  SlogP: 4.92877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823562  Sterimol/B1: 2.20743  Sterimol/B2: 3.2027  Sterimol/B3: 5.70524
  Sterimol/B4: 7.83949  Sterimol/L: 16.0025 
 
 Surface and Volume Properties
  Accessible surface: 640.737  Positive charged surface: 415.529  Negative charged surface: 225.208  Volume: 363.75
  Hydrophobic surface: 557.152  Hydrophilic surface: 83.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.