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


ENAMINE-ZINC05959516

 MMsINC code: MMs01648809
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1cccc1-c1nc2n(n1)C(C(C(OC(C)C)=O)=C(N2)C)c1ccccc1
InChI:   InChI=1/C20H20N4O2S/c1-12(2)26-19(25)16-13(3)21-20-22-18(15-10-7-11-27-15)23-24(20)17(16)14-8-5-4-6-9-14/h4-12,17H,1-3H3,(H,21,22,23)/t17-/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)=74.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -6.15145  SlogP: 4.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888187  Sterimol/B1: 2.4311  Sterimol/B2: 4.13035  Sterimol/B3: 4.3986
  Sterimol/B4: 9.17034  Sterimol/L: 17.7981 
 
 Surface and Volume Properties
  Accessible surface: 628.823  Positive charged surface: 352.546  Negative charged surface: 276.277  Volume: 356.5
  Hydrophobic surface: 499.363  Hydrophilic surface: 129.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.