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


ASINEX-ZINC00052249

 MMsINC code: MMs00065466
Type: Neutral
Formula: C17H12N2O2S2
SMILES:   s1c2c(nc1SC1CC(=O)N(C1=O)c1ccccc1)cccc2
InChI:   InChI=1/C17H12N2O2S2/c20-15-10-14(16(21)19(15)11-6-2-1-3-7-11)23-17-18-12-8-4-5-9-13(12)22-17/h1-9,14H,10H2/t14-/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)=76.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -6.00164  SlogP: 3.7205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804228  Sterimol/B1: 2.32108  Sterimol/B2: 3.41057  Sterimol/B3: 3.86356
  Sterimol/B4: 7.62505  Sterimol/L: 15.5859 
 
 Surface and Volume Properties
  Accessible surface: 550.745  Positive charged surface: 270.452  Negative charged surface: 280.293  Volume: 294.875
  Hydrophobic surface: 427.291  Hydrophilic surface: 123.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.