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


ASINEX-ZINC00862079

 MMsINC code: MMs00197712
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(C(C(=O)Nc1c2c(ccc1)cccc2)C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C20H20N4O3S/c1-3-27-19(26)15-11-22-20(24-17(15)21)28-12(2)18(25)23-16-10-6-8-13-7-4-5-9-14(13)16/h4-12H,3H2,1-2H3,(H,23,25)(H2,21,22,24)/t12-/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)=84.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -6.85348  SlogP: 3.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372909  Sterimol/B1: 2.55868  Sterimol/B2: 2.8273  Sterimol/B3: 4.54128
  Sterimol/B4: 7.61711  Sterimol/L: 20.0587 
 
 Surface and Volume Properties
  Accessible surface: 672.96  Positive charged surface: 416.773  Negative charged surface: 245.624  Volume: 363.25
  Hydrophobic surface: 449.433  Hydrophilic surface: 223.527
 
 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.