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


ENAMINE-ZINC03385547

 MMsINC code: MMs01410230
Type: Ionized
Formula: C17H19N4O2S+
SMILES:   s1ccc(C#N)c1NC(=O)C[NH+]1CCN(CC1)c1ccc(O)cc1
InChI:   InChI=1/C17H18N4O2S/c18-11-13-5-10-24-17(13)19-16(23)12-20-6-8-21(9-7-20)14-1-3-15(22)4-2-14/h1-5,10,22H,6-9,12H2,(H,19,23)/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)=102.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -3.28505  SlogP: 0.668984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589639  Sterimol/B1: 3.08494  Sterimol/B2: 3.90811  Sterimol/B3: 4.94636
  Sterimol/B4: 5.60095  Sterimol/L: 19.2321 
 
 Surface and Volume Properties
  Accessible surface: 603.244  Positive charged surface: 372.369  Negative charged surface: 230.875  Volume: 321.875
  Hydrophobic surface: 414.289  Hydrophilic surface: 188.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01410229
ENAMINE-ZINC03385547