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


IBS-ZINC02239596

 MMsINC code: MMs01812875
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2ccc(cc2)C)n1CC=C
InChI:   InChI=1/C19H20N4OS2/c1-3-10-23-17(12-16-5-4-11-25-16)21-22-19(23)26-13-18(24)20-15-8-6-14(2)7-9-15/h3-9,11H,1,10,12-13H2,2H3,(H,20,24)

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)=73.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -5.90853  SlogP: 4.42199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570923  Sterimol/B1: 3.14718  Sterimol/B2: 4.94847  Sterimol/B3: 5.52912
  Sterimol/B4: 5.93791  Sterimol/L: 19.7745 
 
 Surface and Volume Properties
  Accessible surface: 668.765  Positive charged surface: 356.151  Negative charged surface: 312.614  Volume: 363.625
  Hydrophobic surface: 498.912  Hydrophilic surface: 169.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.