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


ENAMINE-ZINC06540866

MMsINC code: MMs01669139

Type: Neutral
Formula: C17H21NO2S2
SMILES:   s1cccc1CSCCNC(=O)COc1cc(C)c(cc1)C
InChI:   InChI=1/C17H21NO2S2/c1-13-5-6-15(10-14(13)2)20-11-17(19)18-7-9-21-12-16-4-3-8-22-16/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,18,19)

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)=75.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -5.12212  SlogP: 4.05974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130526  Sterimol/B1: 2.87919  Sterimol/B2: 3.32211  Sterimol/B3: 3.88388
  Sterimol/B4: 5.25727  Sterimol/L: 22.2546 
 
 Surface and Volume Properties
  Accessible surface: 647.159  Positive charged surface: 375.704  Negative charged surface: 271.454  Volume: 324.625
  Hydrophobic surface: 547.698  Hydrophilic surface: 99.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.