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


ENAMINE-ZINC02432544

 MMsINC code: MMs01250937
Type: Neutral
Formula: C18H16N2OS2
SMILES:   s1c2c(nc1SCC(=O)N1c3c(CC1C)cccc3)cccc2
InChI:   InChI=1/C18H16N2OS2/c1-12-10-13-6-2-4-8-15(13)20(12)17(21)11-22-18-19-14-7-3-5-9-16(14)23-18/h2-9,12H,10-11H2,1H3/t12-/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)=87.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -6.09465  SlogP: 4.36617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154446  Sterimol/B1: 2.35309  Sterimol/B2: 2.42486  Sterimol/B3: 3.60263
  Sterimol/B4: 8.09971  Sterimol/L: 16.6209 
 
 Surface and Volume Properties
  Accessible surface: 565.576  Positive charged surface: 300.69  Negative charged surface: 264.886  Volume: 310.875
  Hydrophobic surface: 446.612  Hydrophilic surface: 118.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.