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


ASINEX-ZINC00622504

 MMsINC code: MMs00141867
Type: Neutral
Formula: C21H16ClN5O4S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C21H16ClN5O4S/c1-13-18(19(26-31-13)16-5-2-3-6-17(16)22)20(28)25-14-7-9-15(10-8-14)32(29,30)27-21-23-11-4-12-24-21/h2-12H,1H3,(H,25,28)(H,23,24,27)

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)=59.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.909 g/mol  logS: -6.61052  SlogP: 4.14652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578482  Sterimol/B1: 2.42507  Sterimol/B2: 3.88642  Sterimol/B3: 4.03547
  Sterimol/B4: 9.95729  Sterimol/L: 17.7233 
 
 Surface and Volume Properties
  Accessible surface: 695.019  Positive charged surface: 348.678  Negative charged surface: 346.341  Volume: 392.25
  Hydrophobic surface: 533.047  Hydrophilic surface: 161.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.