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


ASINEX-ZINC04861047

 MMsINC code: MMs00387749
Type: Neutral
Formula: C20H29ClN2O3S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NC2CCCCC2C)ccc1C
InChI:   InChI=1/C20H29ClN2O3S/c1-14-9-10-17(12-18(14)21)27(25,26)23-11-5-7-16(13-23)20(24)22-19-8-4-3-6-15(19)2/h9-10,12,15-16,19H,3-8,11,13H2,1-2H3,(H,22,24)/t15-,16+,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)=34.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.982 g/mol  logS: -4.34754  SlogP: 3.74402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121368  Sterimol/B1: 2.25379  Sterimol/B2: 3.76559  Sterimol/B3: 5.17198
  Sterimol/B4: 8.77536  Sterimol/L: 15.881 
 
 Surface and Volume Properties
  Accessible surface: 648.586  Positive charged surface: 394.767  Negative charged surface: 253.819  Volume: 383.125
  Hydrophobic surface: 547.77  Hydrophilic surface: 100.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.