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


ASINEX-ZINC04116980

 MMsINC code: MMs00304891
Type: Neutral
Formula: C14H13N3S2
SMILES:   s1c(-c2nc(sc2)Nc2ccccc2)c(nc1C)C
InChI:   InChI=1/C14H13N3S2/c1-9-13(19-10(2)15-9)12-8-18-14(17-12)16-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,16,17)

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)=65.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.411 g/mol  logS: -4.01586  SlogP: 4.62704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181763  Sterimol/B1: 2.11808  Sterimol/B2: 2.29616  Sterimol/B3: 3.10698
  Sterimol/B4: 6.27786  Sterimol/L: 17.0103 
 
 Surface and Volume Properties
  Accessible surface: 507.237  Positive charged surface: 282.815  Negative charged surface: 224.423  Volume: 264.25
  Hydrophobic surface: 455.609  Hydrophilic surface: 51.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.