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PUBCHEM-ZINC01350081

 MMsINC code: MMs02798462
Type: Neutral
Formula: C19H23NO3S
SMILES:   s1cccc1C(N1CCCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H23NO3S/c1-2-23-15-10-8-14(9-11-15)18(17-7-5-13-24-17)20-12-4-3-6-16(20)19(21)22/h5,7-11,13,16,18H,2-4,6,12H2,1H3,(H,21,22)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -3.95848  SlogP: 4.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194214  Sterimol/B1: 4.26017  Sterimol/B2: 4.38869  Sterimol/B3: 5.45132
  Sterimol/B4: 6.53855  Sterimol/L: 14.5417 
 
 Surface and Volume Properties
  Accessible surface: 587.875  Positive charged surface: 371.693  Negative charged surface: 216.182  Volume: 332.375
  Hydrophobic surface: 480.667  Hydrophilic surface: 107.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.