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


PUBCHEM-ZINC06779380

 MMsINC code: MMs03859298
Type: Neutral
Formula: C19H24N4O4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(N=NN(CC)CC)cc1
InChI:   InChI=1/C19H24N4O4S/c1-3-23(4-2)22-20-16-10-12-17(13-11-16)28(26,27)21-18(19(24)25)14-15-8-6-5-7-9-15/h5-13,18,21H,3-4,14H2,1-2H3,(H,24,25)/b22-20+/t18-/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)=59.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -3.5443  SlogP: 3.00127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635796  Sterimol/B1: 2.40071  Sterimol/B2: 3.72579  Sterimol/B3: 4.08537
  Sterimol/B4: 7.25031  Sterimol/L: 18.5469 
 
 Surface and Volume Properties
  Accessible surface: 680.71  Positive charged surface: 411.659  Negative charged surface: 269.051  Volume: 374.375
  Hydrophobic surface: 503.858  Hydrophilic surface: 176.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:  
   

Ions/Tautomers related molecules


MMs03859299
PUBCHEM-ZINC06779380