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


ASINEX-ZINC00925079

 MMsINC code: MMs00223147
Type: Neutral
Formula: C16H21N5O2S2
SMILES:   S(Cc1oc(SCC(=O)N2CCCCC2)nn1)c1nc(cc(n1)C)C
InChI:   InChI=1/C16H21N5O2S2/c1-11-8-12(2)18-15(17-11)24-9-13-19-20-16(23-13)25-10-14(22)21-6-4-3-5-7-21/h8H,3-7,9-10H2,1-2H3

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)=31.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.509 g/mol  logS: -5.86262  SlogP: 3.13974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254938  Sterimol/B1: 2.02239  Sterimol/B2: 3.37028  Sterimol/B3: 4.59597
  Sterimol/B4: 7.05701  Sterimol/L: 21.2805 
 
 Surface and Volume Properties
  Accessible surface: 665.49  Positive charged surface: 416.275  Negative charged surface: 249.215  Volume: 344.375
  Hydrophobic surface: 457.837  Hydrophilic surface: 207.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.