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


ENAMINE-ZINC03580134

 MMsINC code: MMs01517143
Type: Neutral
Formula: C17H21N3OS
SMILES:   S(CC(=O)NC1CCCCC1C)c1ncnc2c1cccc2
InChI:   InChI=1/C17H21N3OS/c1-12-6-2-4-8-14(12)20-16(21)10-22-17-13-7-3-5-9-15(13)18-11-19-17/h3,5,7,9,11-12,14H,2,4,6,8,10H2,1H3,(H,20,21)/t12-,14-/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)=45.4857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -5.31256  SlogP: 3.4168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420563  Sterimol/B1: 2.3954  Sterimol/B2: 2.92802  Sterimol/B3: 4.91748
  Sterimol/B4: 6.05814  Sterimol/L: 18.1847 
 
 Surface and Volume Properties
  Accessible surface: 574.665  Positive charged surface: 388.918  Negative charged surface: 181.162  Volume: 307.75
  Hydrophobic surface: 425.925  Hydrophilic surface: 148.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.