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


ASINEX-ZINC00907298

 MMsINC code: MMs00215448
Type: Neutral
Formula: C19H14ClN3OS
SMILES:   Clc1cc(NC(=O)c2sc3nc4c(cc(cc4)C)cc3c2N)ccc1
InChI:   InChI=1/C19H14ClN3OS/c1-10-5-6-15-11(7-10)8-14-16(21)17(25-19(14)23-15)18(24)22-13-4-2-3-12(20)9-13/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)=83.9617 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: 0.00926823  Sterimol/B1: 2.52979  Sterimol/B2: 3.43191  Sterimol/B3: 3.83319
  Sterimol/B4: 5.2047  Sterimol/L: 19.5651 
 
 Surface and Volume Properties
  Accessible surface: 603.641  Positive charged surface: 283.188  Negative charged surface: 308.55  Volume: 323.625
  Hydrophobic surface: 493.19  Hydrophilic surface: 110.451
 
 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.