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


ENAMINE-ZINC06553514

 MMsINC code: MMs01673144
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   S1CCN=C1NC(=O)CN(S(=O)(=O)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C18H19N3O3S2/c22-17(20-18-19-11-12-25-18)14-21(13-15-7-3-1-4-8-15)26(23,24)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20,22)

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)=67.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.91767  SlogP: 2.3629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741238  Sterimol/B1: 2.22175  Sterimol/B2: 3.55076  Sterimol/B3: 3.895
  Sterimol/B4: 8.5936  Sterimol/L: 16.317 
 
 Surface and Volume Properties
  Accessible surface: 598.015  Positive charged surface: 376.038  Negative charged surface: 221.978  Volume: 347.375
  Hydrophobic surface: 470.064  Hydrophilic surface: 127.951
 
 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.