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


PUBCHEM-ZINC05846459

 MMsINC code: MMs03413915
Type: Neutral
Formula: C16H21N3OS
SMILES:   S(c1cc(cc(c1)C)C)c1nc(N)cc(OC(CC)C)n1
InChI:   InChI=1/C16H21N3OS/c1-5-12(4)20-15-9-14(17)18-16(19-15)21-13-7-10(2)6-11(3)8-13/h6-9,12H,5H2,1-4H3,(H2,17,18,19)/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)=17.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -5.93255  SlogP: 4.00414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113763  Sterimol/B1: 3.08843  Sterimol/B2: 3.5999  Sterimol/B3: 5.70516
  Sterimol/B4: 6.31785  Sterimol/L: 15.3027 
 
 Surface and Volume Properties
  Accessible surface: 588.517  Positive charged surface: 390.579  Negative charged surface: 197.938  Volume: 304.75
  Hydrophobic surface: 418.441  Hydrophilic surface: 170.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.