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


IFLAB-ZINC02696813

 MMsINC code: MMs01995143
Type: Neutral
Formula: C19H14N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1cc2c3c(cccc3c1)C(=O)NC2=O
InChI:   InChI=1/C19H14N2O4S/c1-11-5-7-13(8-6-11)21-26(24,25)14-9-12-3-2-4-15-17(12)16(10-14)19(23)20-18(15)22/h2-10,21H,1H3,(H,20,22,23)

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)=50.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.397 g/mol  logS: -6.05436  SlogP: 2.83262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176095  Sterimol/B1: 3.15741  Sterimol/B2: 3.22779  Sterimol/B3: 5.50973
  Sterimol/B4: 7.87236  Sterimol/L: 14.4622 
 
 Surface and Volume Properties
  Accessible surface: 564.45  Positive charged surface: 288.736  Negative charged surface: 265.849  Volume: 314
  Hydrophobic surface: 360.174  Hydrophilic surface: 204.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.