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


CHEMDIV-ZINC06887672

 MMsINC code: MMs01054029
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C19H20N2O4S/c1-12-5-7-16(9-13(12)2)21-26(22,23)19-11-15(6-8-17(19)24-4)18-10-14(3)20-25-18/h5-11,21H,1-4H3

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)=106.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -5.39986  SlogP: 4.07626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10637  Sterimol/B1: 2.38622  Sterimol/B2: 4.08396  Sterimol/B3: 4.65465
  Sterimol/B4: 6.98948  Sterimol/L: 17.8108 
 
 Surface and Volume Properties
  Accessible surface: 587.337  Positive charged surface: 336.426  Negative charged surface: 250.911  Volume: 336.375
  Hydrophobic surface: 478.747  Hydrophilic surface: 108.59
 
 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.