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


ENAMINE-ZINC06510398

 MMsINC code: MMs01666889
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c2cc(NC(=O)CC(NC(=O)C)c3ccccc3)ccc2nc1SC
InChI:   InChI=1/C19H19N3O2S2/c1-12(23)20-16(13-6-4-3-5-7-13)11-18(24)21-14-8-9-15-17(10-14)26-19(22-15)25-2/h3-10,16H,11H2,1-2H3,(H,20,23)(H,21,24)/t16-/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)=58.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -5.72497  SlogP: 4.3197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640418  Sterimol/B1: 2.32611  Sterimol/B2: 3.30966  Sterimol/B3: 4.91218
  Sterimol/B4: 7.28548  Sterimol/L: 20.4886 
 
 Surface and Volume Properties
  Accessible surface: 662.022  Positive charged surface: 355.244  Negative charged surface: 306.777  Volume: 354.875
  Hydrophobic surface: 523.756  Hydrophilic surface: 138.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.