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


ENAMINE-ZINC05035115

 MMsINC code: MMs01578012
Type: Neutral
Formula: C17H22N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC1CCCC(C)C1C)cccc2
InChI:   InChI=1/C17H22N2OS2/c1-11-6-5-8-13(12(11)2)18-16(20)10-21-17-19-14-7-3-4-9-15(14)22-17/h3-4,7,9,11-13H,5-6,8,10H2,1-2H3,(H,18,20)/t11-,12+,13+/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)=50.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.508 g/mol  logS: -6.05383  SlogP: 4.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318575  Sterimol/B1: 2.67749  Sterimol/B2: 3.3505  Sterimol/B3: 3.36724
  Sterimol/B4: 5.8243  Sterimol/L: 19.4249 
 
 Surface and Volume Properties
  Accessible surface: 594.911  Positive charged surface: 356.953  Negative charged surface: 237.957  Volume: 318
  Hydrophobic surface: 448.098  Hydrophilic surface: 146.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.