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


NCID-ZINC05386816

 MMsINC code: MMs02457850
Type: Neutral
Formula: C13H11N3S2
SMILES:   S(C(=S)C(C(=N)c1ccccc1)C#N)CCC#N
InChI:   InChI=1/C13H11N3S2/c14-7-4-8-18-13(17)11(9-15)12(16)10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,8H2/b16-12-/t11-/m0/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)=71.4408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.384 g/mol  logS: -4.91616  SlogP: 3.16854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809688  Sterimol/B1: 2.92432  Sterimol/B2: 3.15292  Sterimol/B3: 3.91698
  Sterimol/B4: 8.16647  Sterimol/L: 14.1547 
 
 Surface and Volume Properties
  Accessible surface: 492.48  Positive charged surface: 236.272  Negative charged surface: 256.209  Volume: 253.125
  Hydrophobic surface: 243.534  Hydrophilic surface: 248.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.