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


IFLAB-ZINC04101863

 MMsINC code: MMs02016060
Type: Neutral
Formula: C19H27N3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C19H27N3O2S2/c1-15-6-8-17(9-7-15)26(23,24)20-16(2)19(18-5-4-14-25-18)22-12-10-21(3)11-13-22/h4-9,14,16,19-20H,10-13H2,1-3H3/t16-,19-/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)=85.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.576 g/mol  logS: -3.54318  SlogP: 2.80752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162535  Sterimol/B1: 3.40373  Sterimol/B2: 4.80843  Sterimol/B3: 5.22598
  Sterimol/B4: 6.85414  Sterimol/L: 15.3684 
 
 Surface and Volume Properties
  Accessible surface: 580.607  Positive charged surface: 374.512  Negative charged surface: 206.095  Volume: 373.125
  Hydrophobic surface: 496.669  Hydrophilic surface: 83.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02016061
IFLAB-ZINC04101863