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


MAYBRIDGE-ZINC02041446

 MMsINC code: MMs02158189
Type: Neutral
Formula: C13H15N3O2S2
SMILES:   S1\C(=N/CCCOC)\C(C#N)C(=O)NC1c1sccc1
InChI:   InChI=1/C13H15N3O2S2/c1-18-6-3-5-15-12-9(8-14)11(17)16-13(20-12)10-4-2-7-19-10/h2,4,7,9,13H,3,5-6H2,1H3,(H,16,17)/b15-12-/t9-,13-/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)=30.2511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.414 g/mol  logS: -3.31947  SlogP: 2.27998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630775  Sterimol/B1: 2.39028  Sterimol/B2: 3.92029  Sterimol/B3: 3.94731
  Sterimol/B4: 8.74428  Sterimol/L: 14.7846 
 
 Surface and Volume Properties
  Accessible surface: 541.582  Positive charged surface: 323.214  Negative charged surface: 218.368  Volume: 277.25
  Hydrophobic surface: 378.117  Hydrophilic surface: 163.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.