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


COMGENEX-ZINC06837643

 MMsINC code: MMs01215889
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c(nnc1SCc1cc(ccc1)C)NC(=O)COCc1ccccc1
InChI:   InChI=1/C19H19N3O2S2/c1-14-6-5-9-16(10-14)13-25-19-22-21-18(26-19)20-17(23)12-24-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,21,23)

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)=79.3708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -7.30068  SlogP: 4.82692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388709  Sterimol/B1: 2.36502  Sterimol/B2: 3.76352  Sterimol/B3: 6.01389
  Sterimol/B4: 6.31357  Sterimol/L: 21.8619 
 
 Surface and Volume Properties
  Accessible surface: 697.499  Positive charged surface: 382.589  Negative charged surface: 314.91  Volume: 358
  Hydrophobic surface: 546.601  Hydrophilic surface: 150.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.