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


IBS-ZINC06759731

 MMsINC code: MMs01970060
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(CC(OC)=O)c1nc(nc(C)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C16H15N3O3S/c1-10-13(8-17)16(23-9-14(20)22-3)19-15(18-10)11-4-6-12(21-2)7-5-11/h4-7H,9H2,1-3H3

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)=61.7934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -5.42893  SlogP: 2.5974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0116339  Sterimol/B1: 2.08612  Sterimol/B2: 2.37705  Sterimol/B3: 2.51215
  Sterimol/B4: 10.5767  Sterimol/L: 16.0334 
 
 Surface and Volume Properties
  Accessible surface: 586.628  Positive charged surface: 376.588  Negative charged surface: 204.448  Volume: 303.125
  Hydrophobic surface: 418.305  Hydrophilic surface: 168.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.