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


KEYORGANICS-ZINC04051118

 MMsINC code: MMs02119230
Type: Neutral
Formula: C18H18N2O4S2
SMILES:   s1cccc1S(Oc1ccccc1C(=O)c1cn(nc1)C(C)(C)C)(=O)=O
InChI:   InChI=1/C18H18N2O4S2/c1-18(2,3)20-12-13(11-19-20)17(21)14-7-4-5-8-15(14)24-26(22,23)16-9-6-10-25-16/h4-12H,1-3H3

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)=107.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -4.83171  SlogP: 4.0098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717971  Sterimol/B1: 2.80614  Sterimol/B2: 3.78278  Sterimol/B3: 4.10665
  Sterimol/B4: 8.04221  Sterimol/L: 16.8622 
 
 Surface and Volume Properties
  Accessible surface: 611.096  Positive charged surface: 315.483  Negative charged surface: 295.612  Volume: 343.375
  Hydrophobic surface: 455.775  Hydrophilic surface: 155.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.