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


ASINEX-ZINC00410403

 MMsINC code: MMs00128407
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC)C1CC1
InChI:   InChI=1/C16H19N3O2S/c1-3-19-15(12-4-5-12)17-18-16(19)22-10-14(20)11-6-8-13(21-2)9-7-11/h6-9,12H,3-5,10H2,1-2H3

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)=65.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.27116  SlogP: 3.4254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221392  Sterimol/B1: 2.105  Sterimol/B2: 2.40938  Sterimol/B3: 4.14604
  Sterimol/B4: 7.1028  Sterimol/L: 18.0692 
 
 Surface and Volume Properties
  Accessible surface: 585.877  Positive charged surface: 373.558  Negative charged surface: 212.32  Volume: 306.125
  Hydrophobic surface: 414.43  Hydrophilic surface: 171.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.