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PUBCHEM-ZINC06117878

 MMsINC code: MMs03546924
Type: Neutral
Formula: C16H12O2S
SMILES:   s1c2c3c(ccc2c2c1cccc2)C(O)C(O)C=C3
InChI:   InChI=1/C16H12O2S/c17-13-8-7-12-10(15(13)18)5-6-11-9-3-1-2-4-14(9)19-16(11)12/h1-8,13,15,17-18H/t13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=72.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.336 g/mol  logS: -4.92869  SlogP: 3.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442809  Sterimol/B1: 3.51789  Sterimol/B2: 3.52346  Sterimol/B3: 3.67881
  Sterimol/B4: 4.91195  Sterimol/L: 14.0557 
 
 Surface and Volume Properties
  Accessible surface: 464.35  Positive charged surface: 251.123  Negative charged surface: 201.581  Volume: 248.5
  Hydrophobic surface: 361.513  Hydrophilic surface: 102.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.