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


APOLLO-ZINC00153263

 MMsINC code: MMs00043984
Type: Neutral
Formula: C16H20N4O2S
SMILES:   S(CC(=O)N(C)c1n(nc2c1CCCC2)C)c1[n+]([O-])cccc1
InChI:   InChI=1/C16H20N4O2S/c1-18(14(21)11-23-15-9-5-6-10-20(15)22)16-12-7-3-4-8-13(12)17-19(16)2/h5-6,9-10H,3-4,7-8,11H2,1-2H3

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)=113.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -3.41325  SlogP: 2.04654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848114  Sterimol/B1: 2.3012  Sterimol/B2: 4.01188  Sterimol/B3: 4.83905
  Sterimol/B4: 7.96306  Sterimol/L: 17.031 
 
 Surface and Volume Properties
  Accessible surface: 580.122  Positive charged surface: 383.051  Negative charged surface: 197.071  Volume: 310.75
  Hydrophobic surface: 473.139  Hydrophilic surface: 106.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.