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


ENAMINE-ZINC06509655

 MMsINC code: MMs01666068
Type: Neutral
Formula: C16H29N2O3S+
SMILES:   S(=O)(=O)(NC(CCC[NH+](CC)CC)C)c1ccc(OC)cc1
InChI:   InChI=1/C16H28N2O3S/c1-5-18(6-2)13-7-8-14(3)17-22(19,20)16-11-9-15(21-4)10-12-16/h9-12,14,17H,5-8,13H2,1-4H3/p+1/t14-/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)=16.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.485 g/mol  logS: -2.53191  SlogP: 1.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223689  Sterimol/B1: 2.09369  Sterimol/B2: 3.84465  Sterimol/B3: 6.24712
  Sterimol/B4: 7.34515  Sterimol/L: 12.9939 
 
 Surface and Volume Properties
  Accessible surface: 562.257  Positive charged surface: 399.793  Negative charged surface: 162.463  Volume: 338
  Hydrophobic surface: 406.52  Hydrophilic surface: 155.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01666069
ENAMINE-ZINC06509655