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


PUBCHEM-ZINC06343431

 MMsINC code: MMs03677153
Type: Neutral
Formula: C19H17N3O4S2
SMILES:   s1cc(cc1)\C=N\NC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1
InChI:   InChI=1/C19H17N3O4S2/c1-26-18-8-3-2-7-17(18)22-28(24,25)16-6-4-5-15(11-16)19(23)21-20-12-14-9-10-27-13-14/h2-13,22H,1H3,(H,21,23)/b20-12+

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)=104.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -4.90412  SlogP: 3.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112224  Sterimol/B1: 2.19412  Sterimol/B2: 3.96135  Sterimol/B3: 6.99561
  Sterimol/B4: 7.1992  Sterimol/L: 18.0065 
 
 Surface and Volume Properties
  Accessible surface: 665.336  Positive charged surface: 346.346  Negative charged surface: 318.99  Volume: 360.125
  Hydrophobic surface: 511.534  Hydrophilic surface: 153.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.