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


ASINEX-ZINC00886722

MMsINC code: MMs00208235

Type: Neutral
Formula: C20H22N4O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C)C)c1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C20H22N4O2S/c1-4-24-18(15-7-11-17(25)12-8-15)22-23-20(24)27-14(3)19(26)21-16-9-5-13(2)6-10-16/h5-12,14,25H,4H2,1-3H3,(H,21,26)/t14-/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)=98.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -6.94901  SlogP: 4.36472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143878  Sterimol/B1: 2.37973  Sterimol/B2: 2.47776  Sterimol/B3: 3.83538
  Sterimol/B4: 7.00941  Sterimol/L: 22.011 
 
 Surface and Volume Properties
  Accessible surface: 662.227  Positive charged surface: 388.844  Negative charged surface: 273.383  Volume: 366.375
  Hydrophobic surface: 482.04  Hydrophilic surface: 180.187
 
 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.