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


ASINEX-ZINC00309427

 MMsINC code: MMs00115713
Type: Neutral
Formula: C15H15N3OS
SMILES:   S=C(Nc1nc(ccc1)C)NC(=O)c1ccccc1C
InChI:   InChI=1/C15H15N3OS/c1-10-6-3-4-8-12(10)14(19)18-15(20)17-13-9-5-7-11(2)16-13/h3-9H,1-2H3,(H2,16,17,18,19,20)

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)=120.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -4.65879  SlogP: 2.82524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00586114  Sterimol/B1: 2.05528  Sterimol/B2: 2.32609  Sterimol/B3: 2.48649
  Sterimol/B4: 6.77378  Sterimol/L: 16.3148 
 
 Surface and Volume Properties
  Accessible surface: 511.026  Positive charged surface: 299.565  Negative charged surface: 211.461  Volume: 270.625
  Hydrophobic surface: 410.734  Hydrophilic surface: 100.292
 
 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.