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


ASINEX-ZINC00807687

 MMsINC code: MMs00173621
Type: Neutral
Formula: C19H20N4O3S
SMILES:   s1c2CC(CCc2c2c1N=NN(CC(=O)Nc1ccccc1OC)C2=O)C
InChI:   InChI=1/C19H20N4O3S/c1-11-7-8-12-15(9-11)27-18-17(12)19(25)23(22-21-18)10-16(24)20-13-5-3-4-6-14(13)26-2/h3-6,11H,7-10H2,1-2H3,(H,20,24)/t11-/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)=99.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -5.37057  SlogP: 3.97464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802905  Sterimol/B1: 2.66549  Sterimol/B2: 4.50566  Sterimol/B3: 4.56195
  Sterimol/B4: 7.13245  Sterimol/L: 18.3723 
 
 Surface and Volume Properties
  Accessible surface: 635.426  Positive charged surface: 410.143  Negative charged surface: 225.282  Volume: 348
  Hydrophobic surface: 539.757  Hydrophilic surface: 95.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.