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


ENAMINE-ZINC02665063

 MMsINC code: MMs01284713
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S1CCN=C1NC(=O)C1N(Cc2c(C1)cccc2)C(=O)c1ccccc1
InChI:   InChI=1/C20H19N3O2S/c24-18(22-20-21-10-11-26-20)17-12-15-8-4-5-9-16(15)13-23(17)19(25)14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,21,22,24)/t17-/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)=119.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -5.22812  SlogP: 2.73907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1176  Sterimol/B1: 2.36548  Sterimol/B2: 3.36377  Sterimol/B3: 4.54123
  Sterimol/B4: 10.4639  Sterimol/L: 15.4665 
 
 Surface and Volume Properties
  Accessible surface: 606.502  Positive charged surface: 373.277  Negative charged surface: 233.225  Volume: 338.625
  Hydrophobic surface: 503.925  Hydrophilic surface: 102.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.