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


PUBCHEM-ZINC00406231

 MMsINC code: MMs02677153
Type: Neutral
Formula: C17H22N2OS
SMILES:   S1\C(=N\C(=O)c2ccccc2)\N(C)C(C)=C1C(CCC)C
InChI:   InChI=1/C17H22N2OS/c1-5-9-12(2)15-13(3)19(4)17(21-15)18-16(20)14-10-7-6-8-11-14/h6-8,10-12H,5,9H2,1-4H3/b18-17-/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)=67.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -4.59369  SlogP: 4.5291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534307  Sterimol/B1: 2.40142  Sterimol/B2: 2.48944  Sterimol/B3: 5.54042
  Sterimol/B4: 7.65432  Sterimol/L: 17.5319 
 
 Surface and Volume Properties
  Accessible surface: 572.987  Positive charged surface: 370.838  Negative charged surface: 202.149  Volume: 308.125
  Hydrophobic surface: 469.547  Hydrophilic surface: 103.44
 
 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.