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


AURORAFEINCHEMIE-ZINC05688551

 MMsINC code: MMs00476371
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)c1ccccc1)C(C)C)-c1cccnc1
InChI:   InChI=1/C20H20N4O2S/c1-13(2)17(23-18(25)14-7-4-3-5-8-14)19(26)24-20-22-16(12-27-20)15-9-6-10-21-11-15/h3-13,17H,1-2H3,(H,23,25)(H,22,24,26)/t17-/m0/s1

Download   format file 
Drug Similarity  |  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)=95.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.8666  SlogP: 3.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514192  Sterimol/B1: 2.36117  Sterimol/B2: 3.93518  Sterimol/B3: 3.96847
  Sterimol/B4: 7.6706  Sterimol/L: 20.5574 
 
 Surface and Volume Properties
  Accessible surface: 648.268  Positive charged surface: 387.067  Negative charged surface: 261.201  Volume: 359.375
  Hydrophobic surface: 519.767  Hydrophilic surface: 128.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.