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PUBCHEM-ZINC06861130

 MMsINC code: MMs03880027
Type: Neutral
Formula: C18H20N2O4S
SMILES:   s1c(C)c(C)c(C(=O)Nc2ccccc2C)c1NC(=O)COC(=O)C
InChI:   InChI=1/C18H20N2O4S/c1-10-7-5-6-8-14(10)19-17(23)16-11(2)12(3)25-18(16)20-15(22)9-24-13(4)21/h5-8H,9H2,1-4H3,(H,19,23)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -4.57183  SlogP: 3.42726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838167  Sterimol/B1: 2.30821  Sterimol/B2: 5.04769  Sterimol/B3: 5.91417
  Sterimol/B4: 8.42806  Sterimol/L: 16.0884 
 
 Surface and Volume Properties
  Accessible surface: 632.639  Positive charged surface: 358.828  Negative charged surface: 273.81  Volume: 336.5
  Hydrophobic surface: 519.803  Hydrophilic surface: 112.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.