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


CHEMDIV-ZINC04929638

 MMsINC code: MMs00969473
Type: Neutral
Formula: C14H18N4O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1nc[nH]c1
InChI:   InChI=1/C14H18N4O2S/c19-21(20,14-10-15-12-16-14)18-8-6-17(7-9-18)11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,15,16)

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)=86.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -2.02855  SlogP: 1.1826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1099  Sterimol/B1: 2.3108  Sterimol/B2: 3.54917  Sterimol/B3: 4.65034
  Sterimol/B4: 6.10493  Sterimol/L: 15.2989 
 
 Surface and Volume Properties
  Accessible surface: 527.421  Positive charged surface: 355.305  Negative charged surface: 172.116  Volume: 280.375
  Hydrophobic surface: 403.469  Hydrophilic surface: 123.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00969474
CHEMDIV-ZINC04929638