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


PUBCHEM-ZINC06051297

 MMsINC code: MMs03515823
Type: Neutral
Formula: C20H33N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CCCC)CC)C1CCCCC1)C
InChI:   InChI=1/C20H33N3O2S/c1-4-6-10-16(5-2)19(25)23(17-11-8-7-9-12-17)13-18(24)22-20-21-15(3)14-26-20/h14,16-17H,4-13H2,1-3H3,(H,21,22,24)/t16-/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)=67.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.569 g/mol  logS: -5.38123  SlogP: 4.76772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982755  Sterimol/B1: 2.81328  Sterimol/B2: 3.63142  Sterimol/B3: 4.38013
  Sterimol/B4: 8.91667  Sterimol/L: 18.8534 
 
 Surface and Volume Properties
  Accessible surface: 672.571  Positive charged surface: 470.504  Negative charged surface: 202.067  Volume: 384.875
  Hydrophobic surface: 555.823  Hydrophilic surface: 116.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.