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CHEMDIV-ZINC06778487

 MMsINC code: MMs01020768
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1cc2c(N(C)C(=O)C2(C)C)cc1
InChI:   InChI=1/C19H20N2O5S/c1-19(2)14-11-12(9-10-16(14)21(3)18(19)23)27(24,25)20-15-8-6-5-7-13(15)17(22)26-4/h5-11,20H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -4.11196  SlogP: 2.528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233337  Sterimol/B1: 3.21848  Sterimol/B2: 4.01374  Sterimol/B3: 5.95449
  Sterimol/B4: 7.71194  Sterimol/L: 12.8344 
 
 Surface and Volume Properties
  Accessible surface: 607.284  Positive charged surface: 388.687  Negative charged surface: 218.597  Volume: 345.75
  Hydrophobic surface: 444.484  Hydrophilic surface: 162.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.