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


ENAMINE-ZINC05017812

 MMsINC code: MMs01575349
Type: Neutral
Formula: C15H14N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2ccccc2C)[nH]n1
InChI:   InChI=1/C15H14N4OS2/c1-10-5-2-3-6-11(10)16-13(20)9-22-15-17-14(18-19-15)12-7-4-8-21-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)

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)=73.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.436 g/mol  logS: -6.07163  SlogP: 3.57242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121202  Sterimol/B1: 2.15958  Sterimol/B2: 2.55086  Sterimol/B3: 3.31332
  Sterimol/B4: 7.54787  Sterimol/L: 18.6881 
 
 Surface and Volume Properties
  Accessible surface: 580.086  Positive charged surface: 307.875  Negative charged surface: 272.211  Volume: 295.875
  Hydrophobic surface: 428.562  Hydrophilic surface: 151.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.