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


CHEMDIV-ZINC06737113

 MMsINC code: MMs01005248
Type: Ionized
Formula: C17H28N3O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)N(CC)CC)C
InChI:   InChI=1/C17H27N3O3S/c1-4-19(5-2)17(22)16(21)18-13(3)15(14-7-6-12-24-14)20-8-10-23-11-9-20/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,18,21)/p+1/t13-,15-/m0/s1

Download   format file 
Drug Similarity  |  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)=82.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.495 g/mol  logS: -2.55087  SlogP: 0.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976801  Sterimol/B1: 3.78657  Sterimol/B2: 3.82338  Sterimol/B3: 5.22766
  Sterimol/B4: 6.09722  Sterimol/L: 16.2241 
 
 Surface and Volume Properties
  Accessible surface: 601.545  Positive charged surface: 423.783  Negative charged surface: 177.762  Volume: 355.375
  Hydrophobic surface: 467.014  Hydrophilic surface: 134.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01005247
CHEMDIV-ZINC06737113