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


MAYBRIDGE-ZINC00144740

 MMsINC code: MMs02140337
Type: Neutral
Formula: C17H28N3S+
SMILES:   S(Cc1c(C)c(C)c(C)c(C)c1C)C=1NC[NH+](CN=1)CC
InChI:   InChI=1/C17H27N3S/c1-7-20-9-18-17(19-10-20)21-8-16-14(5)12(3)11(2)13(4)15(16)6/h7-10H2,1-6H3,(H,18,19)/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)=-26.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.498 g/mol  logS: -4.80377  SlogP: 2.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044971  Sterimol/B1: 2.49841  Sterimol/B2: 3.7809  Sterimol/B3: 4.52044
  Sterimol/B4: 5.91678  Sterimol/L: 17.368 
 
 Surface and Volume Properties
  Accessible surface: 590.286  Positive charged surface: 429.667  Negative charged surface: 160.619  Volume: 329.25
  Hydrophobic surface: 472.199  Hydrophilic surface: 118.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   

Ions/Tautomers related molecules


MMs02140338
MAYBRIDGE-ZINC00144740