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


ASINEX-ZINC04945550

 MMsINC code: MMs00410566
Type: Neutral
Formula: C19H16N4O4S
SMILES:   s1c2N=CN(CC=3NC(=O)c4c(N=3)cccc4)C(=O)c2c(C)c1C(OCC)=O
InChI:   InChI=1/C19H16N4O4S/c1-3-27-19(26)15-10(2)14-17(28-15)20-9-23(18(14)25)8-13-21-12-7-5-4-6-11(12)16(24)22-13/h4-7,9H,3,8H2,1-2H3,(H,21,22,24)

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)=56.7778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.427 g/mol  logS: -5.56999  SlogP: 2.82242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674865  Sterimol/B1: 3.51483  Sterimol/B2: 4.49785  Sterimol/B3: 4.83256
  Sterimol/B4: 5.9587  Sterimol/L: 18.6537 
 
 Surface and Volume Properties
  Accessible surface: 633.24  Positive charged surface: 378.753  Negative charged surface: 254.487  Volume: 344.375
  Hydrophobic surface: 440.851  Hydrophilic surface: 192.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.