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


ASINEX-ZINC00898278

 MMsINC code: MMs00211841
Type: Neutral
Formula: C20H19N5O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(NC(=O)C)cc2)cc1
InChI:   InChI=1/C20H19N5O4S/c1-13-11-12-21-20(22-13)25-30(28,29)18-9-7-17(8-10-18)24-19(27)15-3-5-16(6-4-15)23-14(2)26/h3-12H,1-2H3,(H,23,26)(H,24,27)(H,21,22,25)

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)=50.5597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.469 g/mol  logS: -5.04415  SlogP: 2.79652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392373  Sterimol/B1: 2.36359  Sterimol/B2: 2.50952  Sterimol/B3: 5.54063
  Sterimol/B4: 8.89024  Sterimol/L: 19.7473 
 
 Surface and Volume Properties
  Accessible surface: 688.069  Positive charged surface: 393.774  Negative charged surface: 294.295  Volume: 372.625
  Hydrophobic surface: 493.96  Hydrophilic surface: 194.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.