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


ENAMINE-ZINC02627408

 MMsINC code: MMs01259780
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H18N2OS/c1-18(2,3)13-5-7-14(8-6-13)20-17(21)12-4-9-15-16(10-12)22-11-19-15/h4-11H,1-3H3,(H,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)=90.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -6.05956  SlogP: 4.8461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301897  Sterimol/B1: 2.13407  Sterimol/B2: 3.97692  Sterimol/B3: 4.14155
  Sterimol/B4: 4.83818  Sterimol/L: 18.42 
 
 Surface and Volume Properties
  Accessible surface: 557.045  Positive charged surface: 322.322  Negative charged surface: 234.724  Volume: 299.875
  Hydrophobic surface: 411.262  Hydrophilic surface: 145.783
 
 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.