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


ASINEX-ZINC01367516

 MMsINC code: MMs00249530
Type: Neutral
Formula: C21H28N2O4S2
SMILES:   S(=O)(=O)(N1CC(CCC1)c1ccccc1)c1ccc(S(=O)(=O)NCC(C)C)cc1
InChI:   InChI=1/C21H28N2O4S2/c1-17(2)15-22-28(24,25)20-10-12-21(13-11-20)29(26,27)23-14-6-9-19(16-23)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,19,22H,6,9,14-16H2,1-2H3/t19-/m1/s1

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)=36.2192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.597 g/mol  logS: -4.12348  SlogP: 3.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538946  Sterimol/B1: 3.93834  Sterimol/B2: 4.25366  Sterimol/B3: 4.91165
  Sterimol/B4: 6.59589  Sterimol/L: 19.6534 
 
 Surface and Volume Properties
  Accessible surface: 692.909  Positive charged surface: 405.697  Negative charged surface: 287.212  Volume: 402.625
  Hydrophobic surface: 517.015  Hydrophilic surface: 175.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.