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


ENAMINE-ZINC06044407

 MMsINC code: MMs01650110
Type: Neutral
Formula: C16H13N5OS3
SMILES:   s1c(nnc1SCC(=O)Nc1sccc1C#N)Nc1ccc(cc1)C
InChI:   InChI=1/C16H13N5OS3/c1-10-2-4-12(5-3-10)18-15-20-21-16(25-15)24-9-13(22)19-14-11(8-17)6-7-23-14/h2-7H,9H2,1H3,(H,18,20)(H,19,22)

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)=77.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.512 g/mol  logS: -7.35284  SlogP: 4.2541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00768627  Sterimol/B1: 2.64113  Sterimol/B2: 2.74199  Sterimol/B3: 3.3846
  Sterimol/B4: 7.65008  Sterimol/L: 20.5017 
 
 Surface and Volume Properties
  Accessible surface: 650.441  Positive charged surface: 310.123  Negative charged surface: 340.319  Volume: 331.875
  Hydrophobic surface: 438.443  Hydrophilic surface: 211.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.