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NCID-ZINC01595584

 MMsINC code: MMs02249860
Type: Neutral
Formula: C17H14O2S
SMILES:   S(=O)(=O)(c1ccc2c(cccc2)c1C)c1ccccc1
InChI:   InChI=1/C17H14O2S/c1-13-16-10-6-5-7-14(16)11-12-17(13)20(18,19)15-8-3-2-4-9-15/h2-12H,1H3

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Potential Energy
Epot(MMFF94)=90.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.363 g/mol  logS: -5.38778  SlogP: 3.98102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141333  Sterimol/B1: 2.74106  Sterimol/B2: 3.46283  Sterimol/B3: 4.98494
  Sterimol/B4: 6.06463  Sterimol/L: 13.523 
 
 Surface and Volume Properties
  Accessible surface: 469.724  Positive charged surface: 216.791  Negative charged surface: 242.43  Volume: 263.25
  Hydrophobic surface: 415.778  Hydrophilic surface: 53.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.