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PUBCHEM-ZINC05498465

 MMsINC code: MMs03287444
Type: Neutral
Formula: C18H29NO4S
SMILES:   S(=O)(=O)(NCC(OC)=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C18H29NO4S/c1-11(2)14-8-15(12(3)4)18(16(9-14)13(5)6)24(21,22)19-10-17(20)23-7/h8-9,11-13,19H,10H2,1-7H3

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Potential Energy
Epot(MMFF94)=94.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.499 g/mol  logS: -5.51721  SlogP: 3.5081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.285374  Sterimol/B1: 4.15945  Sterimol/B2: 4.83522  Sterimol/B3: 5.39513
  Sterimol/B4: 6.98327  Sterimol/L: 15.5383 
 
 Surface and Volume Properties
  Accessible surface: 605.997  Positive charged surface: 420.556  Negative charged surface: 185.441  Volume: 348.625
  Hydrophobic surface: 397.648  Hydrophilic surface: 208.349
 
 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.