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


ENAMINE-ZINC03524868

 MMsINC code: MMs01491116
Type: Neutral
Formula: C15H14N4O2S
SMILES:   S(CC1=CC(Oc2c1ccc(c2)C)=O)c1nc(N)cc(n1)N
InChI:   InChI=1/C15H14N4O2S/c1-8-2-3-10-9(5-14(20)21-11(10)4-8)7-22-15-18-12(16)6-13(17)19-15/h2-6H,7H2,1H3,(H4,16,17,18,19)

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)=24.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -5.63913  SlogP: 2.04412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805049  Sterimol/B1: 2.20534  Sterimol/B2: 3.77983  Sterimol/B3: 4.28319
  Sterimol/B4: 8.29257  Sterimol/L: 15.5289 
 
 Surface and Volume Properties
  Accessible surface: 544.826  Positive charged surface: 326.977  Negative charged surface: 217.849  Volume: 280.625
  Hydrophobic surface: 269.079  Hydrophilic surface: 275.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.