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PUBCHEM-ZINC00683187

 MMsINC code: MMs02727103
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H23NO4S/c1-5-24-18(21)16-8-6-7-9-17(16)20-25(22,23)15-12-10-14(11-13-15)19(2,3)4/h6-13,20H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -5.77524  SlogP: 3.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19942  Sterimol/B1: 2.3334  Sterimol/B2: 4.43805  Sterimol/B3: 5.981
  Sterimol/B4: 8.69572  Sterimol/L: 15.0889 
 
 Surface and Volume Properties
  Accessible surface: 615.717  Positive charged surface: 374.531  Negative charged surface: 241.186  Volume: 341.875
  Hydrophobic surface: 443.525  Hydrophilic surface: 172.192
 
 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
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Ions/Tautomers related molecules: no related molecules available.