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


IFLAB-ZINC05154776

 MMsINC code: MMs02076526
Type: Neutral
Formula: C18H18N2OS
SMILES:   S(Cc1c2c(ccc1)cccc2)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C18H18N2OS/c1-2-6-15-11-17(21)20-18(19-15)22-12-14-9-5-8-13-7-3-4-10-16(13)14/h3-5,7-11H,2,6,12H2,1H3,(H,19,20,21)

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)=25.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -6.38337  SlogP: 4.5092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131784  Sterimol/B1: 2.43866  Sterimol/B2: 3.19171  Sterimol/B3: 5.1013
  Sterimol/B4: 7.72271  Sterimol/L: 14.9108 
 
 Surface and Volume Properties
  Accessible surface: 573.022  Positive charged surface: 326.339  Negative charged surface: 236.341  Volume: 302.25
  Hydrophobic surface: 424.948  Hydrophilic surface: 148.074
 
 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.