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


PUBCHEM-ZINC06869129

 MMsINC code: MMs03883389
Type: Neutral
Formula: C18H20N4O4S
SMILES:   S(=O)(=O)(N1c2c(N(CC(=O)NCc3ncccc3)C1=O)cccc2)CCC
InChI:   InChI=1/C18H20N4O4S/c1-2-11-27(25,26)22-16-9-4-3-8-15(16)21(18(22)24)13-17(23)20-12-14-7-5-6-10-19-14/h3-10H,2,11-13H2,1H3,(H,20,23)

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)=51.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -2.98189  SlogP: 2.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348193  Sterimol/B1: 2.23107  Sterimol/B2: 2.64977  Sterimol/B3: 4.70932
  Sterimol/B4: 8.4165  Sterimol/L: 19.8846 
 
 Surface and Volume Properties
  Accessible surface: 650.991  Positive charged surface: 402.054  Negative charged surface: 248.937  Volume: 346.75
  Hydrophobic surface: 483.116  Hydrophilic surface: 167.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.