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PUBCHEM-ZINC05482308

 MMsINC code: MMs03282185
Type: Neutral
Formula: C16H17NO2S
SMILES:   S1C(C)(C)C(NC1c1c2c(ccc1)cccc2)C(O)=O
InChI:   InChI=1/C16H17NO2S/c1-16(2)13(15(18)19)17-14(20-16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13-14,17H,1-2H3,(H,18,19)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -4.67497  SlogP: 3.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074438  Sterimol/B1: 2.13771  Sterimol/B2: 4.0851  Sterimol/B3: 4.78546
  Sterimol/B4: 5.97752  Sterimol/L: 13.6843 
 
 Surface and Volume Properties
  Accessible surface: 485.182  Positive charged surface: 268.985  Negative charged surface: 206.773  Volume: 271.625
  Hydrophobic surface: 344.98  Hydrophilic surface: 140.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03282186
PUBCHEM-ZINC05482308