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PUBCHEM-ZINC05727846

 MMsINC code: MMs03361090
Type: Neutral
Formula: C17H21NO5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)CC12CCC(CC1=O)C2(C)C
InChI:   InChI=1/C17H21NO5S/c1-16(2)12-7-8-17(16,14(19)9-12)10-24(22,23)18-13-5-3-11(4-6-13)15(20)21/h3-6,12,18H,7-10H2,1-2H3,(H,20,21)/t12-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=78.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.423 g/mol  logS: -3.35978  SlogP: 2.5219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141975  Sterimol/B1: 2.15047  Sterimol/B2: 3.37944  Sterimol/B3: 5.87071
  Sterimol/B4: 6.1848  Sterimol/L: 15.0305 
 
 Surface and Volume Properties
  Accessible surface: 539.825  Positive charged surface: 321.204  Negative charged surface: 218.621  Volume: 310.125
  Hydrophobic surface: 323.211  Hydrophilic surface: 216.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03361091
PUBCHEM-ZINC05727846