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


ASINEX-ZINC02208149

 MMsINC code: MMs00265318
Type: Neutral
Formula: C17H16Cl2N2O4S
SMILES:   Clc1cc(NC(=S)NC(OCCOC)=O)ccc1Oc1ccc(Cl)cc1
InChI:   InChI=1/C17H16Cl2N2O4S/c1-23-8-9-24-17(22)21-16(26)20-12-4-7-15(14(19)10-12)25-13-5-2-11(18)3-6-13/h2-7,10H,8-9H2,1H3,(H2,20,21,22,26)

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)=123.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.297 g/mol  logS: -6.52121  SlogP: 4.8551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366639  Sterimol/B1: 2.77408  Sterimol/B2: 4.8749  Sterimol/B3: 5.24485
  Sterimol/B4: 6.62503  Sterimol/L: 20.5156 
 
 Surface and Volume Properties
  Accessible surface: 677.169  Positive charged surface: 375.657  Negative charged surface: 301.512  Volume: 348.25
  Hydrophobic surface: 538.244  Hydrophilic surface: 138.925
 
 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.