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


ASINEX-ZINC02424038

 MMsINC code: MMs00271070
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1sccc1
InChI:   InChI=1/C19H14ClN3O2S/c20-13-4-1-3-11(7-13)18(25)23-19-21-10-14-15(22-19)8-12(9-16(14)24)17-5-2-6-26-17/h1-7,10,12H,8-9H2,(H,21,22,23,25)/t12-/m1/s1

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)=50.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -5.62798  SlogP: 4.35647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197664  Sterimol/B1: 3.45013  Sterimol/B2: 3.79653  Sterimol/B3: 5.24938
  Sterimol/B4: 5.91047  Sterimol/L: 18.7534 
 
 Surface and Volume Properties
  Accessible surface: 606.474  Positive charged surface: 300.942  Negative charged surface: 305.532  Volume: 331.5
  Hydrophobic surface: 500.696  Hydrophilic surface: 105.778
 
 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.