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


NCID-ZINC01690712

MMsINC code: MMs02322949

Type: Neutral
Formula: C13H20N8O2S
SMILES:   S(=O)(=O)(N\N=C\1/NC(=NC(=N/1)N(C)C)N(C)C)c1ccc(N)cc1
InChI:   InChI=1/C13H20N8O2S/c1-20(2)12-15-11(16-13(17-12)21(3)4)18-19-24(22,23)10-7-5-9(14)6-8-10/h5-8,19H,14H2,1-4H3,(H,15,16,17,18)

Download   format file 
Drug Similarity  |  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)=11.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.423 g/mol  logS: -2.24506  SlogP: -0.7435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920125  Sterimol/B1: 3.36086  Sterimol/B2: 3.42834  Sterimol/B3: 5.38685
  Sterimol/B4: 8.28982  Sterimol/L: 15.0417 
 
 Surface and Volume Properties
  Accessible surface: 604.459  Positive charged surface: 455.908  Negative charged surface: 148.551  Volume: 313.875
  Hydrophobic surface: 411.859  Hydrophilic surface: 192.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.