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


ENAMINE-ZINC02634175

 MMsINC code: MMs01264372
Type: Ionized
Formula: C17H18N3O2S+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCOCC1)-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)/p+1

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)=66.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -4.74782  SlogP: 1.1036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568165  Sterimol/B1: 2.95289  Sterimol/B2: 3.51251  Sterimol/B3: 4.31162
  Sterimol/B4: 4.59822  Sterimol/L: 17.523 
 
 Surface and Volume Properties
  Accessible surface: 565.048  Positive charged surface: 372.935  Negative charged surface: 192.114  Volume: 306.25
  Hydrophobic surface: 460.88  Hydrophilic surface: 104.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01264371
ENAMINE-ZINC02634175