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


ASINEX-ZINC04855000

 MMsINC code: MMs00383777
Type: Neutral
Formula: C16H12N2O3S2
SMILES:   S1\C(=C/c2occc2)\C(=O)N(NC(=O)Cc2ccccc2)C1=S
InChI:   InChI=1/C16H12N2O3S2/c19-14(9-11-5-2-1-3-6-11)17-18-15(20)13(23-16(18)22)10-12-7-4-8-21-12/h1-8,10H,9H2,(H,17,19)/b13-10+

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)=87.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -6.10338  SlogP: 2.75467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656383  Sterimol/B1: 2.13621  Sterimol/B2: 3.3829  Sterimol/B3: 4.74238
  Sterimol/B4: 7.38971  Sterimol/L: 16.1002 
 
 Surface and Volume Properties
  Accessible surface: 570.03  Positive charged surface: 264.466  Negative charged surface: 305.564  Volume: 298.25
  Hydrophobic surface: 398.758  Hydrophilic surface: 171.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.