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


ASINEX-ZINC04938321

 MMsINC code: MMs00406243
Type: Neutral
Formula: C16H18ClN3O4S
SMILES:   Clc1cc(S(=O)(=O)N(CC(=O)NCc2ncccc2)C)c(OC)cc1
InChI:   InChI=1/C16H18ClN3O4S/c1-20(11-16(21)19-10-13-5-3-4-8-18-13)25(22,23)15-9-12(17)6-7-14(15)24-2/h3-9H,10-11H2,1-2H3,(H,19,21)

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)=65.7379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.856 g/mol  logS: -2.91836  SlogP: 1.9469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522968  Sterimol/B1: 2.13638  Sterimol/B2: 3.49379  Sterimol/B3: 4.05933
  Sterimol/B4: 8.97489  Sterimol/L: 17.2551 
 
 Surface and Volume Properties
  Accessible surface: 617.005  Positive charged surface: 372.883  Negative charged surface: 244.122  Volume: 332.875
  Hydrophobic surface: 505.656  Hydrophilic surface: 111.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.