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


ASINEX-ZINC03877041

MMsINC code: MMs00291039

Type: Neutral
Formula: C16H12Cl2N2O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)CSc1[nH]c2c(n1)cc(OC)cc2
InChI:   InChI=1/C16H12Cl2N2O2S/c1-22-10-3-5-13-14(7-10)20-16(19-13)23-8-15(21)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3,(H,19,20)

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)=62.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.256 g/mol  logS: -7.04593  SlogP: 4.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00404349  Sterimol/B1: 2.37457  Sterimol/B2: 2.37495  Sterimol/B3: 3.84654
  Sterimol/B4: 6.50305  Sterimol/L: 18.2681 
 
 Surface and Volume Properties
  Accessible surface: 596.276  Positive charged surface: 290.736  Negative charged surface: 305.54  Volume: 309.375
  Hydrophobic surface: 462.878  Hydrophilic surface: 133.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.