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


SPECS-ZINC04568476

 MMsINC code: MMs03939367
Type: Ionized
Formula: C17H28NO2S+
SMILES:   S(CCOCC[NH+]1CC(OC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C17H27NO2S/c1-14-4-6-17(7-5-14)21-11-10-19-9-8-18-12-15(2)20-16(3)13-18/h4-7,15-16H,8-13H2,1-3H3/p+1/t15-,16-/m1/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)=76.2892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.482 g/mol  logS: -3.84224  SlogP: 1.79582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102542  Sterimol/B1: 3.01868  Sterimol/B2: 3.71722  Sterimol/B3: 5.003
  Sterimol/B4: 6.97474  Sterimol/L: 16.1025 
 
 Surface and Volume Properties
  Accessible surface: 615.929  Positive charged surface: 447.721  Negative charged surface: 168.208  Volume: 329.5
  Hydrophobic surface: 514.219  Hydrophilic surface: 101.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03939366
SPECS-ZINC04568476