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ENAMINE-ZINC03884855

 MMsINC code: MMs01526840
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(cc(C)c1C)C(C)(C)C
InChI:   InChI=1/C19H23NO4S/c1-12-10-14(19(3,4)5)11-17(13(12)2)25(23,24)20-16-9-7-6-8-15(16)18(21)22/h6-11,20H,1-5H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -5.67009  SlogP: 4.09994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152347  Sterimol/B1: 2.25253  Sterimol/B2: 2.35301  Sterimol/B3: 5.97112
  Sterimol/B4: 8.22569  Sterimol/L: 15.1619 
 
 Surface and Volume Properties
  Accessible surface: 574.387  Positive charged surface: 319.883  Negative charged surface: 254.504  Volume: 337
  Hydrophobic surface: 374.03  Hydrophilic surface: 200.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01526841
ENAMINE-ZINC03884855