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NCID-ZINC06003521

 MMsINC code: MMs02514966
Type: Neutral
Formula: C14H16O2S
SMILES:   S1C2C3C(C1c1c2cccc1)C(O)CCC3O
InChI:   InChI=1/C14H16O2S/c15-9-5-6-10(16)12-11(9)13-7-3-1-2-4-8(7)14(12)17-13/h1-4,9-16H,5-6H2/t9-,10+,11-,12+,13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.92152  SlogP: 2.4682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.53709  Sterimol/B1: 2.97028  Sterimol/B2: 3.36869  Sterimol/B3: 5.54874
  Sterimol/B4: 5.933  Sterimol/L: 9.89457 
 
 Surface and Volume Properties
  Accessible surface: 403.061  Positive charged surface: 277.522  Negative charged surface: 125.538  Volume: 228.5
  Hydrophobic surface: 296.591  Hydrophilic surface: 106.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.