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


ASINEX-ZINC02295171

 MMsINC code: MMs00268040
Type: Neutral
Formula: C14H15N3OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCC#N)N(CC)C2=O
InChI:   InChI=1/C14H15N3OS2/c1-2-17-13(18)11-9-5-3-4-6-10(9)20-12(11)16-14(17)19-8-7-15/h2-6,8H2,1H3

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)=14.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -4.8917  SlogP: 3.34682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439099  Sterimol/B1: 2.16707  Sterimol/B2: 2.35065  Sterimol/B3: 3.82931
  Sterimol/B4: 7.59612  Sterimol/L: 15.8009 
 
 Surface and Volume Properties
  Accessible surface: 522.01  Positive charged surface: 333.229  Negative charged surface: 188.78  Volume: 276.75
  Hydrophobic surface: 356.385  Hydrophilic surface: 165.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.