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


ASINEX-ZINC01365917

 MMsINC code: MMs00248743
Type: Neutral
Formula: C21H21N3O3S2
SMILES:   s1c(C)c(nc1NC(=O)Cc1ccccc1)-c1cc2CCN(S(=O)(=O)C)c2cc1
InChI:   InChI=1/C21H21N3O3S2/c1-14-20(17-8-9-18-16(13-17)10-11-24(18)29(2,26)27)23-21(28-14)22-19(25)12-15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3,(H,22,23,25)

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)=97.6307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -5.69371  SlogP: 3.62176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292249  Sterimol/B1: 2.09561  Sterimol/B2: 3.15149  Sterimol/B3: 4.32218
  Sterimol/B4: 7.68472  Sterimol/L: 21.4175 
 
 Surface and Volume Properties
  Accessible surface: 689.073  Positive charged surface: 397.003  Negative charged surface: 292.071  Volume: 380.5
  Hydrophobic surface: 566.266  Hydrophilic surface: 122.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.