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


PUBCHEM-ZINC04699036

 MMsINC code: MMs03159136
Type: Neutral
Formula: C18H22N2O2S2
SMILES:   S(C)c1ccc(cc1)\C=N\NS(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H22N2O2S2/c1-18(2,3)15-7-11-17(12-8-15)24(21,22)20-19-13-14-5-9-16(23-4)10-6-14/h5-13,20H,1-4H3/b19-13+

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)=108.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.518 g/mol  logS: -6.55362  SlogP: 4.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895797  Sterimol/B1: 3.82758  Sterimol/B2: 4.46919  Sterimol/B3: 4.68041
  Sterimol/B4: 7.45333  Sterimol/L: 16.1338 
 
 Surface and Volume Properties
  Accessible surface: 634.676  Positive charged surface: 343.134  Negative charged surface: 291.542  Volume: 343.875
  Hydrophobic surface: 428.541  Hydrophilic surface: 206.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.