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


IFLAB-ZINC04105980

 MMsINC code: MMs02016242
Type: Neutral
Formula: C20H17N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)\C=C/c2ccccc2)C1
InChI:   InChI=1/C20H17N3O2S/c24-19(12-11-15-7-3-1-4-8-15)21-20-17-13-26(25)14-18(17)22-23(20)16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,24)/b12-11-/t26-/m1/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)=156.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -4.83539  SlogP: 3.8193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129403  Sterimol/B1: 2.68637  Sterimol/B2: 4.8885  Sterimol/B3: 5.84232
  Sterimol/B4: 6.46135  Sterimol/L: 15.6613 
 
 Surface and Volume Properties
  Accessible surface: 593.162  Positive charged surface: 346.585  Negative charged surface: 246.576  Volume: 335
  Hydrophobic surface: 518.244  Hydrophilic surface: 74.918
 
 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.