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


ASINEX-ZINC04970951

 MMsINC code: MMs00418741
Type: Neutral
Formula: C20H15ClN2OS
SMILES:   Clc1cc(NC(=O)c2n(c3c(scc3)c2)Cc2ccccc2)ccc1
InChI:   InChI=1/C20H15ClN2OS/c21-15-7-4-8-16(11-15)22-20(24)18-12-19-17(9-10-25-19)23(18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24)

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)=112.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -5.81644  SlogP: 5.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620872  Sterimol/B1: 2.40886  Sterimol/B2: 2.45082  Sterimol/B3: 4.47911
  Sterimol/B4: 9.20895  Sterimol/L: 15.6745 
 
 Surface and Volume Properties
  Accessible surface: 576.524  Positive charged surface: 236.329  Negative charged surface: 340.195  Volume: 333.625
  Hydrophobic surface: 535.174  Hydrophilic surface: 41.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.