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


ASINEX-ZINC00907368

 MMsINC code: MMs00215491
Type: Neutral
Formula: C19H20N4O2S
SMILES:   S(C(C(=O)Nc1ccccc1)C)c1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C19H20N4O2S/c1-3-23-17(14-9-11-16(24)12-10-14)21-22-19(23)26-13(2)18(25)20-15-7-5-4-6-8-15/h4-13,24H,3H2,1-2H3,(H,20,25)/t13-/m1/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)=95.8524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -6.47509  SlogP: 4.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289771  Sterimol/B1: 2.45926  Sterimol/B2: 3.42398  Sterimol/B3: 3.55543
  Sterimol/B4: 6.9391  Sterimol/L: 21.022 
 
 Surface and Volume Properties
  Accessible surface: 632.603  Positive charged surface: 364.441  Negative charged surface: 268.163  Volume: 346.375
  Hydrophobic surface: 450.921  Hydrophilic surface: 181.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.