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


IFLAB-ZINC04087167

 MMsINC code: MMs02014982
Type: Ionized
Formula: C15H24N3O2S+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(=O)N)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C15H23N3O2S/c1-5-18-7-6-9-10(8-18)21-13(11(9)12(16)19)17-14(20)15(2,3)4/h5-8H2,1-4H3,(H2,16,19)(H,17,20)/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)=35.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.442 g/mol  logS: -2.92783  SlogP: 1.05887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493832  Sterimol/B1: 2.43537  Sterimol/B2: 3.14549  Sterimol/B3: 3.8404
  Sterimol/B4: 7.16408  Sterimol/L: 16.0861 
 
 Surface and Volume Properties
  Accessible surface: 550.947  Positive charged surface: 390.576  Negative charged surface: 160.371  Volume: 304.625
  Hydrophobic surface: 352.858  Hydrophilic surface: 198.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02014981
IFLAB-ZINC04087167