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


PUBCHEM-ZINC05940063

 MMsINC code: MMs03453797
Type: Neutral
Formula: C22H18N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(cc1)-c1oc(cc1)\C=N\c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H18N4O4S2/c1-15(27)25-18-6-4-17(5-7-18)24-14-19-8-11-21(30-19)16-2-9-20(10-3-16)32(28,29)26-22-23-12-13-31-22/h2-14H,1H3,(H,23,26)(H,25,27)/b24-14+

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)=76.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.542 g/mol  logS: -6.79903  SlogP: 4.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384525  Sterimol/B1: 3.98594  Sterimol/B2: 4.12043  Sterimol/B3: 5.03314
  Sterimol/B4: 5.8818  Sterimol/L: 23.0009 
 
 Surface and Volume Properties
  Accessible surface: 740.028  Positive charged surface: 409.733  Negative charged surface: 330.295  Volume: 405.5
  Hydrophobic surface: 547.151  Hydrophilic surface: 192.877
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.