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


ASINEX-ZINC00609748

 MMsINC code: MMs00140590
Type: Neutral
Formula: C17H20N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H20N2O3S/c1-18(13-17(20)19-10-4-5-11-19)23(21,22)16-9-8-14-6-2-3-7-15(14)12-16/h2-3,6-9,12H,4-5,10-11,13H2,1H3

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)=58.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -3.79528  SlogP: 2.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513586  Sterimol/B1: 2.35207  Sterimol/B2: 2.54002  Sterimol/B3: 5.00234
  Sterimol/B4: 7.00456  Sterimol/L: 17.409 
 
 Surface and Volume Properties
  Accessible surface: 574.172  Positive charged surface: 360.344  Negative charged surface: 202.871  Volume: 311.25
  Hydrophobic surface: 495.5  Hydrophilic surface: 78.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.