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


ENAMINE-ZINC06579119

 MMsINC code: MMs01676357
Type: Neutral
Formula: C19H24N3O3S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C19H23N3O3S2/c1-15-13-16-5-2-3-6-17(16)22(15)18(23)14-20-8-10-21(11-9-20)27(24,25)19-7-4-12-26-19/h2-7,12,15H,8-11,13-14H2,1H3/p+1/t15-/m0/s1

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)=91.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -3.68731  SlogP: 0.61507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105182  Sterimol/B1: 2.45275  Sterimol/B2: 3.05548  Sterimol/B3: 4.96311
  Sterimol/B4: 7.28068  Sterimol/L: 15.9776 
 
 Surface and Volume Properties
  Accessible surface: 610.134  Positive charged surface: 387.331  Negative charged surface: 222.804  Volume: 374
  Hydrophobic surface: 501.131  Hydrophilic surface: 109.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01676358
ENAMINE-ZINC06579119