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


ENAMINE-ZINC03547669

 MMsINC code: MMs01501655
Type: Neutral
Formula: C15H19N3OS
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1NCC(C)C)C
InChI:   InChI=1/C15H19N3OS/c1-10(2)9-16-15-17-11(3)13(20-15)14(19)18-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17)(H,18,19)

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)=44.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -3.81976  SlogP: 3.77172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285093  Sterimol/B1: 2.09422  Sterimol/B2: 2.20515  Sterimol/B3: 3.918
  Sterimol/B4: 8.01114  Sterimol/L: 17.4995 
 
 Surface and Volume Properties
  Accessible surface: 557.498  Positive charged surface: 349.089  Negative charged surface: 208.409  Volume: 284.5
  Hydrophobic surface: 440.343  Hydrophilic surface: 117.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.