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


ASINEX-ZINC00257882

MMsINC code: MMs00101100

Type: Neutral
Formula: C16H17N3OS
SMILES:   S\1CC(O)(N(CC)/C/1=N\c1cccnc1)c1ccccc1
InChI:   InChI=1/C16H17N3OS/c1-2-19-15(18-14-9-6-10-17-11-14)21-12-16(19,20)13-7-4-3-5-8-13/h3-11,20H,2,12H2,1H3/b18-15-/t16-/m1/s1

Download   format file 
Drug Similarity  |  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)=67.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -3.46282  SlogP: 3.2946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140943  Sterimol/B1: 2.23712  Sterimol/B2: 3.86534  Sterimol/B3: 4.86484
  Sterimol/B4: 7.14476  Sterimol/L: 15.2429 
 
 Surface and Volume Properties
  Accessible surface: 515.41  Positive charged surface: 327.695  Negative charged surface: 187.714  Volume: 286.375
  Hydrophobic surface: 413.888  Hydrophilic surface: 101.522
 
 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


MMs00101101
ASINEX-ZINC00257882