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


OTAVA-ZINC01935746

 MMsINC code: MMs02569984
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OCC(C)C)=O)C)-c1ccccc1
InChI:   InChI=1/C19H20N2O2S2/c1-12(2)9-23-19(22)13(3)25-18-16-15(14-7-5-4-6-8-14)10-24-17(16)20-11-21-18/h4-8,10-13H,9H2,1-3H3/t13-/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)=100.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -7.77784  SlogP: 5.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633152  Sterimol/B1: 3.72256  Sterimol/B2: 3.83201  Sterimol/B3: 5.19089
  Sterimol/B4: 7.31349  Sterimol/L: 17.029 
 
 Surface and Volume Properties
  Accessible surface: 613.941  Positive charged surface: 375.764  Negative charged surface: 233.587  Volume: 347
  Hydrophobic surface: 467.585  Hydrophilic surface: 146.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.