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


ENAMINE-ZINC06891373

 MMsINC code: MMs01711908
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2ncccc2)c(OC)cc1
InChI:   InChI=1/C17H21N3O4S/c1-4-20(5-2)25(22,23)13-9-10-16(24-3)15(12-13)19-17(21)14-8-6-7-11-18-14/h6-12H,4-5H2,1-3H3,(H,19,21)

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)=79.1006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -2.86801  SlogP: 2.373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779114  Sterimol/B1: 2.1674  Sterimol/B2: 2.76826  Sterimol/B3: 5.79145
  Sterimol/B4: 8.56813  Sterimol/L: 17.3695 
 
 Surface and Volume Properties
  Accessible surface: 611.446  Positive charged surface: 408.439  Negative charged surface: 203.008  Volume: 333.5
  Hydrophobic surface: 458.475  Hydrophilic surface: 152.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.