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


ENAMINE-ZINC03168003

 MMsINC code: MMs01293281
Type: Neutral
Formula: C19H23NO3S
SMILES:   S(=O)(=O)([O-])CCCC[N+]=1c2c(c3c(cc2)cccc3)C(C)(C)C=1C
InChI:   InChI=1/C19H23NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3

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)=72.8147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -4.6784  SlogP: 3.5613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745604  Sterimol/B1: 2.3135  Sterimol/B2: 3.07964  Sterimol/B3: 4.0431
  Sterimol/B4: 8.35715  Sterimol/L: 16.8417 
 
 Surface and Volume Properties
  Accessible surface: 584.85  Positive charged surface: 315.646  Negative charged surface: 258.55  Volume: 331.375
  Hydrophobic surface: 435.238  Hydrophilic surface: 149.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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


MMs01293282
ENAMINE-ZINC03168003