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


PUBCHEM-ZINC04378578

 MMsINC code: MMs03117743
Type: Neutral
Formula: C18H32N4O2S
SMILES:   s1cc(nc1CN(CCCC)C(=O)NCCCC)C(=O)NCCCC
InChI:   InChI=1/C18H32N4O2S/c1-4-7-10-19-17(23)15-14-25-16(21-15)13-22(12-9-6-3)18(24)20-11-8-5-2/h14H,4-13H2,1-3H3,(H,19,23)(H,20,24)

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)=-1.28107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.546 g/mol  logS: -3.39934  SlogP: 4.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554344  Sterimol/B1: 2.50479  Sterimol/B2: 5.05499  Sterimol/B3: 6.19569
  Sterimol/B4: 8.15705  Sterimol/L: 18.8922 
 
 Surface and Volume Properties
  Accessible surface: 737.231  Positive charged surface: 534.532  Negative charged surface: 202.699  Volume: 378.75
  Hydrophobic surface: 580.307  Hydrophilic surface: 156.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.