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


ASINEX-ZINC04897770

 MMsINC code: MMs00398227
Type: Neutral
Formula: C20H31N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CNC1CCCCC1C)c1ccc(cc1)C
InChI:   InChI=1/C20H31N3O3S/c1-16-7-9-18(10-8-16)27(25,26)23-13-11-22(12-14-23)20(24)15-21-19-6-4-3-5-17(19)2/h7-10,17,19,21H,3-6,11-15H2,1-2H3/t17-,19-/m0/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)=75.3649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.552 g/mol  logS: -3.42763  SlogP: 1.99622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494326  Sterimol/B1: 2.52021  Sterimol/B2: 2.57356  Sterimol/B3: 5.23252
  Sterimol/B4: 7.70627  Sterimol/L: 19.7098 
 
 Surface and Volume Properties
  Accessible surface: 675.706  Positive charged surface: 467.022  Negative charged surface: 208.684  Volume: 381.125
  Hydrophobic surface: 559.743  Hydrophilic surface: 115.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00398228
ASINEX-ZINC04897770