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PUBCHEM-ZINC06117880

 MMsINC code: MMs03546925
Type: Neutral
Formula: C16H12O2S
SMILES:   s1c2c3c(C=CC(O)C3O)ccc2c2c1cccc2
InChI:   InChI=1/C16H12O2S/c17-12-8-6-9-5-7-11-10-3-1-2-4-13(10)19-16(11)14(9)15(12)18/h1-8,12,15,17-18H/t12-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=69.0257 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: 0.0481098  Sterimol/B1: 3.56951  Sterimol/B2: 3.58493  Sterimol/B3: 4.24275
  Sterimol/B4: 4.74301  Sterimol/L: 13.9879 
 
 Surface and Volume Properties
  Accessible surface: 462.508  Positive charged surface: 250.15  Negative charged surface: 200.712  Volume: 247.875
  Hydrophobic surface: 361.372  Hydrophilic surface: 101.136
 
 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.