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


MAYBRIDGE-ZINC01037423

 MMsINC code: MMs02152185
Type: Neutral
Formula: C17H16N4O4S
SMILES:   S(=O)(=O)(\C(=C\Nc1nc(cc(n1)C)C)\C#N)c1ccccc1C(OC)=O
InChI:   InChI=1/C17H16N4O4S/c1-11-8-12(2)21-17(20-11)19-10-13(9-18)26(23,24)15-7-5-4-6-14(15)16(22)25-3/h4-8,10H,1-3H3,(H,19,20,21)/b13-10+

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)=73.2273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.405 g/mol  logS: -4.34497  SlogP: 2.13082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104455  Sterimol/B1: 2.67339  Sterimol/B2: 3.42709  Sterimol/B3: 5.49835
  Sterimol/B4: 7.68162  Sterimol/L: 16.1275 
 
 Surface and Volume Properties
  Accessible surface: 590.342  Positive charged surface: 339.467  Negative charged surface: 250.875  Volume: 328.625
  Hydrophobic surface: 429.866  Hydrophilic surface: 160.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.