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


ENAMINE-ZINC02634175

 MMsINC code: MMs01264371
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCOCC1)-c1ccccc1
InChI:   InChI=1/C17H17N3O2S/c21-16-15-13(12-4-2-1-3-5-12)11-23-17(15)19-14(18-16)10-20-6-8-22-9-7-20/h1-5,11H,6-10H2,(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)=89.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.77221  SlogP: 2.5207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035757  Sterimol/B1: 3.09564  Sterimol/B2: 3.25309  Sterimol/B3: 3.43614
  Sterimol/B4: 5.32686  Sterimol/L: 17.2779 
 
 Surface and Volume Properties
  Accessible surface: 547.481  Positive charged surface: 357.166  Negative charged surface: 190.315  Volume: 300
  Hydrophobic surface: 470.528  Hydrophilic surface: 76.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01264372
ENAMINE-ZINC02634175