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


ASINEX-ZINC04217988

 MMsINC code: MMs00318944
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc2nccnc2cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H22N4O3S/c1-15-2-5-18(6-3-15)29(27,28)25-12-8-16(9-13-25)21(26)24-17-4-7-19-20(14-17)23-11-10-22-19/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,24,26)

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)=88.3799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -3.37685  SlogP: 2.97762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108905  Sterimol/B1: 1.969  Sterimol/B2: 3.86081  Sterimol/B3: 4.24528
  Sterimol/B4: 9.55466  Sterimol/L: 16.9217 
 
 Surface and Volume Properties
  Accessible surface: 662.887  Positive charged surface: 431.087  Negative charged surface: 231.8  Volume: 376.25
  Hydrophobic surface: 527.822  Hydrophilic surface: 135.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.