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


PUBCHEM-ZINC00326735

 MMsINC code: MMs02655222
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)Cc1ccccc1
InChI:   InChI=1/C17H19N3O2S/c21-15(19-17-18-8-9-23-17)12-20(11-14-6-7-14)16(22)10-13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-12H2,(H,18,19,21)

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)=77.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.583  SlogP: 2.56287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930059  Sterimol/B1: 2.55968  Sterimol/B2: 3.28793  Sterimol/B3: 3.6892
  Sterimol/B4: 9.65827  Sterimol/L: 16.0567 
 
 Surface and Volume Properties
  Accessible surface: 600.557  Positive charged surface: 366.005  Negative charged surface: 234.552  Volume: 315.875
  Hydrophobic surface: 465.881  Hydrophilic surface: 134.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.