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


OTAVA-ZINC01748696

 MMsINC code: MMs02561232
Type: Neutral
Formula: C21H22N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChI:   InChI=1/C21H22N4O5S3/c26-20(16-4-8-19(9-5-16)33(29,30)25-13-2-1-3-14-25)23-17-6-10-18(11-7-17)32(27,28)24-21-22-12-15-31-21/h4-12,15H,1-3,13-14H2,(H,22,24)(H,23,26)

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)=65.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.628 g/mol  logS: -5.15579  SlogP: 3.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03522  Sterimol/B1: 2.58009  Sterimol/B2: 3.46387  Sterimol/B3: 5.11985
  Sterimol/B4: 7.55867  Sterimol/L: 21.4994 
 
 Surface and Volume Properties
  Accessible surface: 732.483  Positive charged surface: 412.945  Negative charged surface: 319.538  Volume: 418.875
  Hydrophobic surface: 530.135  Hydrophilic surface: 202.348
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.