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


ASINEX-ZINC00289816

 MMsINC code: MMs00110146
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1ccnc1NC(=O)C1CC(=O)N(C1)c1ccc(cc1)CC
InChI:   InChI=1/C16H17N3O2S/c1-2-11-3-5-13(6-4-11)19-10-12(9-14(19)20)15(21)18-16-17-7-8-22-16/h3-8,12H,2,9-10H2,1H3,(H,17,18,21)/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)=53.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -3.72516  SlogP: 2.69707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242691  Sterimol/B1: 2.46456  Sterimol/B2: 3.28087  Sterimol/B3: 3.61002
  Sterimol/B4: 5.11089  Sterimol/L: 19.3505 
 
 Surface and Volume Properties
  Accessible surface: 553.999  Positive charged surface: 341.383  Negative charged surface: 212.616  Volume: 293
  Hydrophobic surface: 431.804  Hydrophilic surface: 122.195
 
 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.