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


IFLAB-ZINC05154814

 MMsINC code: MMs02076570
Type: Neutral
Formula: C13H10N2OS
SMILES:   S(CC#C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C13H10N2OS/c1-2-8-17-13-14-11(9-12(16)15-13)10-6-4-3-5-7-10/h1,3-7,9H,8H2,(H,14,15,16)

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)=10.3385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.302 g/mol  logS: -4.69979  SlogP: 1.87971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00644135  Sterimol/B1: 2.37346  Sterimol/B2: 2.37665  Sterimol/B3: 2.83587
  Sterimol/B4: 8.26423  Sterimol/L: 14.3697 
 
 Surface and Volume Properties
  Accessible surface: 467.811  Positive charged surface: 205.722  Negative charged surface: 262.089  Volume: 228.25
  Hydrophobic surface: 317.248  Hydrophilic surface: 150.563
 
 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.