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


ASINEX-ZINC00907296

 MMsINC code: MMs00215447
Type: Neutral
Formula: C19H14ClN3OS
SMILES:   Clc1ccccc1NC(=O)c1sc2nc3c(cc(cc3)C)cc2c1N
InChI:   InChI=1/C19H14ClN3OS/c1-10-6-7-14-11(8-10)9-12-16(21)17(25-19(12)23-14)18(24)22-15-5-3-2-4-13(15)20/h2-9H,21H2,1H3,(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)=92.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.86 g/mol  logS: -7.29035  SlogP: 5.24582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00756082  Sterimol/B1: 2.81207  Sterimol/B2: 2.82014  Sterimol/B3: 3.49358
  Sterimol/B4: 5.61754  Sterimol/L: 19.5647 
 
 Surface and Volume Properties
  Accessible surface: 591.776  Positive charged surface: 283.23  Negative charged surface: 297.607  Volume: 323.5
  Hydrophobic surface: 489.823  Hydrophilic surface: 101.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.