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


ASINEX-ZINC04875730

 MMsINC code: MMs00392345
Type: Neutral
Formula: C20H22ClN3O3S
SMILES:   Clc1ccc(N(C(=O)CNC(=O)c2sccc2)CC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C20H22ClN3O3S/c21-14-7-9-16(10-8-14)24(13-18(25)23-15-4-1-2-5-15)19(26)12-22-20(27)17-6-3-11-28-17/h3,6-11,15H,1-2,4-5,12-13H2,(H,22,27)(H,23,25)

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)=85.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.933 g/mol  logS: -5.0909  SlogP: 3.2233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608316  Sterimol/B1: 3.39413  Sterimol/B2: 3.40199  Sterimol/B3: 4.35101
  Sterimol/B4: 10.6159  Sterimol/L: 18.9159 
 
 Surface and Volume Properties
  Accessible surface: 702.01  Positive charged surface: 377.631  Negative charged surface: 324.379  Volume: 380.375
  Hydrophobic surface: 592.399  Hydrophilic surface: 109.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.