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


ENAMINE-ZINC03221035

 MMsINC code: MMs01313368
Type: Neutral
Formula: C16H17N3O2S
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)C=1NC(=O)C=CN=1
InChI:   InChI=1/C16H17N3O2S/c20-14-8-9-17-16(19-14)22-10-15(21)18-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,18,21)(H,17,19,20)/t13-/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)=29.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -4.55577  SlogP: 2.00837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505574  Sterimol/B1: 2.44396  Sterimol/B2: 3.27995  Sterimol/B3: 4.0506
  Sterimol/B4: 7.36775  Sterimol/L: 16.8521 
 
 Surface and Volume Properties
  Accessible surface: 551.826  Positive charged surface: 346.479  Negative charged surface: 205.347  Volume: 290.25
  Hydrophobic surface: 392.138  Hydrophilic surface: 159.688
 
 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.