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


CHEMBRIDGE-ZINC04842159

 MMsINC code: MMs00799435
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1ccnc1NC(=O)C(Sc1nccn1Cc1ccccc1)C
InChI:   InChI=1/C16H16N4OS2/c1-12(14(21)19-15-17-8-10-22-15)23-16-18-7-9-20(16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,17,19,21)/t12-/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)=62.2204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.06916  SlogP: 3.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060935  Sterimol/B1: 2.00518  Sterimol/B2: 4.67571  Sterimol/B3: 5.47751
  Sterimol/B4: 6.12282  Sterimol/L: 17.5511 
 
 Surface and Volume Properties
  Accessible surface: 579.901  Positive charged surface: 355.12  Negative charged surface: 224.781  Volume: 314
  Hydrophobic surface: 443.165  Hydrophilic surface: 136.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.