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


IBS-ZINC00352158

 MMsINC code: MMs01735182
Type: Neutral
Formula: C16H16N5S2+
SMILES:   s1cccc1-c1nnc(SCc2[nH+]c3c([nH]2)cccc3)n1CC
InChI:   InChI=1/C16H15N5S2/c1-2-21-15(13-8-5-9-22-13)19-20-16(21)23-10-14-17-11-6-3-4-7-12(11)18-14/h3-9H,2,10H2,1H3,(H,17,18)/p+1

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)=32.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.471 g/mol  logS: -6.13098  SlogP: 4.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529923  Sterimol/B1: 2.29964  Sterimol/B2: 3.01163  Sterimol/B3: 4.14163
  Sterimol/B4: 5.91687  Sterimol/L: 19.1168 
 
 Surface and Volume Properties
  Accessible surface: 595.694  Positive charged surface: 335.657  Negative charged surface: 260.036  Volume: 315.25
  Hydrophobic surface: 427.597  Hydrophilic surface: 168.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01735183
IBS-ZINC00352158