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


COMGENEX-ZINC06836877

 MMsINC code: MMs01215355
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1cc(nc1CN(C(=O)CC(C)C)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C18H31N3O2S/c1-12(2)7-17(22)21(9-14(5)6)10-16-20-15(11-24-16)18(23)19-8-13(3)4/h11-14H,7-10H2,1-6H3,(H,19,23)

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)=47.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -3.12659  SlogP: 3.826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867074  Sterimol/B1: 2.41583  Sterimol/B2: 5.18457  Sterimol/B3: 6.07532
  Sterimol/B4: 6.83675  Sterimol/L: 17.4289 
 
 Surface and Volume Properties
  Accessible surface: 658.318  Positive charged surface: 445.941  Negative charged surface: 212.377  Volume: 366.125
  Hydrophobic surface: 476.993  Hydrophilic surface: 181.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.