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PUBCHEM-ZINC04752494

 MMsINC code: MMs03166134
Type: Neutral
Formula: C19H25NO3S
SMILES:   S1CC(N(C(=O)\C=C\c2ccccc2)C1C(C)C)C(OCCC)=O
InChI:   InChI=1/C19H25NO3S/c1-4-12-23-19(22)16-13-24-18(14(2)3)20(16)17(21)11-10-15-8-6-5-7-9-15/h5-11,14,16,18H,4,12-13H2,1-3H3/b11-10+/t16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.479 g/mol  logS: -4.62019  SlogP: 3.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812086  Sterimol/B1: 2.14196  Sterimol/B2: 2.42162  Sterimol/B3: 4.17251
  Sterimol/B4: 11.1064  Sterimol/L: 14.5476 
 
 Surface and Volume Properties
  Accessible surface: 613.649  Positive charged surface: 390.026  Negative charged surface: 223.622  Volume: 342.875
  Hydrophobic surface: 489.702  Hydrophilic surface: 123.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.