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


ENAMINE-ZINC06625826

 MMsINC code: MMs01687393
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1c2CCCc2c2c1ncnc2NCC(O)c1ccccc1
InChI:   InChI=1/C17H17N3OS/c21-13(11-5-2-1-3-6-11)9-18-16-15-12-7-4-8-14(12)22-17(15)20-10-19-16/h1-3,5-6,10,13,21H,4,7-9H2,(H,18,19,20)/t13-/m1/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)=84.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -4.79934  SlogP: 3.42094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638854  Sterimol/B1: 3.51247  Sterimol/B2: 3.748  Sterimol/B3: 4.34878
  Sterimol/B4: 6.42162  Sterimol/L: 16.3169 
 
 Surface and Volume Properties
  Accessible surface: 554.992  Positive charged surface: 346.704  Negative charged surface: 202.339  Volume: 293.625
  Hydrophobic surface: 435.633  Hydrophilic surface: 119.359
 
 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.