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AURORAFEINCHEMIE-ZINC02565137

 MMsINC code: MMs00454825
Type: Neutral
Formula: C19H19NO4S
SMILES:   S(OC=1c2c(N(C)C(=O)C=1CC)cccc2)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H19NO4S/c1-4-15-18(16-7-5-6-8-17(16)20(3)19(15)21)24-25(22,23)14-11-9-13(2)10-12-14/h5-12H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.43 g/mol  logS: -5.24865  SlogP: 3.49802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05304  Sterimol/B1: 2.35463  Sterimol/B2: 3.63861  Sterimol/B3: 3.81564
  Sterimol/B4: 9.72387  Sterimol/L: 16.1689 
 
 Surface and Volume Properties
  Accessible surface: 582.295  Positive charged surface: 351.103  Negative charged surface: 231.192  Volume: 323.5
  Hydrophobic surface: 501.661  Hydrophilic surface: 80.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.