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PUBCHEM-ZINC00683188

 MMsINC code: MMs02727104
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCC)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H23NO4S/c1-5-24-18(21)14-7-6-8-16(13-14)20-25(22,23)17-11-9-15(10-12-17)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)=71.2578 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: 0.121493  Sterimol/B1: 2.26908  Sterimol/B2: 3.90725  Sterimol/B3: 4.1701
  Sterimol/B4: 8.95237  Sterimol/L: 15.9737 
 
 Surface and Volume Properties
  Accessible surface: 625.789  Positive charged surface: 377.864  Negative charged surface: 247.925  Volume: 342
  Hydrophobic surface: 432.703  Hydrophilic surface: 193.086
 
 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.