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


PUBCHEM-ZINC06154322

 MMsINC code: MMs03566636
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   S1\C(=C(/C=C\2/OC(=CN/2CC)c2ccccc2)\C)\C(=O)N(CC)C1=S
InChI:   InChI=1/C19H20N2O2S2/c1-4-20-12-15(14-9-7-6-8-10-14)23-16(20)11-13(3)17-18(22)21(5-2)19(24)25-17/h6-12H,4-5H2,1-3H3/b16-11+,17-13+

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)=118.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -6.26257  SlogP: 4.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155431  Sterimol/B1: 2.09282  Sterimol/B2: 2.47332  Sterimol/B3: 5.90257
  Sterimol/B4: 8.92702  Sterimol/L: 16.871 
 
 Surface and Volume Properties
  Accessible surface: 602.27  Positive charged surface: 330.146  Negative charged surface: 272.124  Volume: 350.375
  Hydrophobic surface: 442.437  Hydrophilic surface: 159.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.