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NIH-ZINC03000025

 MMsINC code: MMs02525495
Type: Neutral
Formula: C18H23NO5S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1OC)c1ccc(OCCCC)cc1
InChI:   InChI=1/C18H23NO5S/c1-4-5-12-24-14-6-9-16(10-7-14)25(20,21)19-17-13-15(22-2)8-11-18(17)23-3/h6-11,13,19H,4-5,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=77.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.45 g/mol  logS: -4.24206  SlogP: 3.6835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162019  Sterimol/B1: 4.40936  Sterimol/B2: 5.1783  Sterimol/B3: 5.73694
  Sterimol/B4: 6.72879  Sterimol/L: 15.7873 
 
 Surface and Volume Properties
  Accessible surface: 634.827  Positive charged surface: 442.745  Negative charged surface: 192.083  Volume: 341.5
  Hydrophobic surface: 513.327  Hydrophilic surface: 121.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.