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


ENAMINE-ZINC06601959

 MMsINC code: MMs01683055
Type: Tautomer
Formula: C20H25N3O3S2
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)N1CCN(CC1)CC)cccc2
InChI:   InChI=1/C20H25N3O3S2/c1-2-21-9-11-22(12-10-21)20(24)18-14-16-6-3-4-7-17(16)15-23(18)28(25,26)19-8-5-13-27-19/h3-8,13,18H,2,9-12,14-15H2,1H3/t18-/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)=133.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.57 g/mol  logS: -3.65574  SlogP: 2.29417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122413  Sterimol/B1: 4.25111  Sterimol/B2: 4.6088  Sterimol/B3: 4.61449
  Sterimol/B4: 6.97538  Sterimol/L: 15.9518 
 
 Surface and Volume Properties
  Accessible surface: 634.94  Positive charged surface: 408.687  Negative charged surface: 226.254  Volume: 379
  Hydrophobic surface: 558.037  Hydrophilic surface: 76.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   
Parent related molecule:


MMs01683054
ENAMINE-ZINC06601959