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


MAYBRIDGE-ZINC04299588

 MMsINC code: MMs02163383
Type: Neutral
Formula: C19H16N4OS2
SMILES:   s1cccc1C(=O)NCCNc1ncnc2scc(c12)-c1ccccc1
InChI:   InChI=1/C19H16N4OS2/c24-18(15-7-4-10-25-15)21-9-8-20-17-16-14(13-5-2-1-3-6-13)11-26-19(16)23-12-22-17/h1-7,10-12H,8-9H2,(H,21,24)(H,20,22,23)

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)=68.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.496 g/mol  logS: -6.83391  SlogP: 4.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287962  Sterimol/B1: 2.38343  Sterimol/B2: 3.19692  Sterimol/B3: 3.22683
  Sterimol/B4: 10.0096  Sterimol/L: 17.9437 
 
 Surface and Volume Properties
  Accessible surface: 613.927  Positive charged surface: 321.012  Negative charged surface: 288.453  Volume: 343.125
  Hydrophobic surface: 491.797  Hydrophilic surface: 122.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.