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PUBCHEM-ZINC00193472

 MMsINC code: MMs02638136
Type: Neutral
Formula: C17H21NO3S
SMILES:   S(=O)(=O)(Nc1cc(C(C)C)c(O)cc1C)c1ccc(cc1)C
InChI:   InChI=1/C17H21NO3S/c1-11(2)15-10-16(13(4)9-17(15)19)18-22(20,21)14-7-5-12(3)6-8-14/h5-11,18-19H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.51007  SlogP: 3.93324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255461  Sterimol/B1: 2.8791  Sterimol/B2: 3.28796  Sterimol/B3: 6.40798
  Sterimol/B4: 7.48306  Sterimol/L: 12.9037 
 
 Surface and Volume Properties
  Accessible surface: 534.953  Positive charged surface: 308.403  Negative charged surface: 226.549  Volume: 305.125
  Hydrophobic surface: 383.031  Hydrophilic surface: 151.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.