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


ASINEX-ZINC01341977

 MMsINC code: MMs00240220
Type: Neutral
Formula: C15H21N5O2S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C15H21N5O2S/c1-11-5-3-4-6-14(11)17-23(21,22)13-7-8-15(12(2)9-13)20-10-16-18-19-20/h7-11,14,17H,3-6H2,1-2H3/t11-,14-/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)=45.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.432 g/mol  logS: -2.72469  SlogP: 1.82772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153573  Sterimol/B1: 3.26093  Sterimol/B2: 4.25467  Sterimol/B3: 5.30981
  Sterimol/B4: 5.81829  Sterimol/L: 14.7241 
 
 Surface and Volume Properties
  Accessible surface: 537.123  Positive charged surface: 310.773  Negative charged surface: 193.302  Volume: 308.875
  Hydrophobic surface: 407.229  Hydrophilic surface: 129.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.