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


COMGENEX-ZINC04752945

 MMsINC code: MMs01157520
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCCC)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C18H31N3O2S/c1-6-7-8-17(22)21(10-14(4)5)11-16-20-15(12-24-16)18(23)19-9-13(2)3/h12-14H,6-11H2,1-5H3,(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)=36.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -3.12659  SlogP: 3.9701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930132  Sterimol/B1: 2.83506  Sterimol/B2: 4.39174  Sterimol/B3: 5.72678
  Sterimol/B4: 7.51335  Sterimol/L: 18.6187 
 
 Surface and Volume Properties
  Accessible surface: 679.762  Positive charged surface: 467.278  Negative charged surface: 212.484  Volume: 365
  Hydrophobic surface: 508.014  Hydrophilic surface: 171.748
 
 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.