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


ASINEX-ZINC04488414

 MMsINC code: MMs00342080
Type: Neutral
Formula: C18H27ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NC(COC)C)c(OCC)cc1
InChI:   InChI=1/C18H27ClN2O5S/c1-4-26-16-6-5-15(19)11-17(16)27(23,24)21-9-7-14(8-10-21)18(22)20-13(2)12-25-3/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,20,22)/t13-/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)=44.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.942 g/mol  logS: -3.3616  SlogP: 2.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167777  Sterimol/B1: 2.3273  Sterimol/B2: 4.80211  Sterimol/B3: 4.82743
  Sterimol/B4: 9.82478  Sterimol/L: 15.0701 
 
 Surface and Volume Properties
  Accessible surface: 656.404  Positive charged surface: 428.242  Negative charged surface: 228.161  Volume: 378.75
  Hydrophobic surface: 527.795  Hydrophilic surface: 128.609
 
 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.