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ENAMINE-ZINC03328875

 MMsINC code: MMs01375319
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(Nc1c(cccc1C)C(C)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H23NO4S/c1-5-24-19(21)15-9-11-16(12-10-15)25(22,23)20-18-14(4)7-6-8-17(18)13(2)3/h6-13,20H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=77.5291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -5.10704  SlogP: 4.09592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154182  Sterimol/B1: 2.45129  Sterimol/B2: 3.97954  Sterimol/B3: 5.5369
  Sterimol/B4: 7.10131  Sterimol/L: 16.748 
 
 Surface and Volume Properties
  Accessible surface: 601.832  Positive charged surface: 363.884  Negative charged surface: 237.948  Volume: 342.625
  Hydrophobic surface: 445.593  Hydrophilic surface: 156.239
 
 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.