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PUBCHEM-ZINC03033029

 MMsINC code: MMs02983412
Type: Neutral
Formula: C18H14O4S
SMILES:   S(=O)(=O)(c1ccc(OCC#C)cc1)c1ccc(OCC#C)cc1
InChI:   InChI=1/C18H14O4S/c1-3-13-21-15-5-9-17(10-6-15)23(19,20)18-11-7-16(8-12-18)22-14-4-2/h1-2,5-12H,13-14H2

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Potential Energy
Epot(MMFF94)=78.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -5.28749  SlogP: 2.54342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869101  Sterimol/B1: 2.10591  Sterimol/B2: 3.94889  Sterimol/B3: 4.28001
  Sterimol/B4: 7.91976  Sterimol/L: 19.447 
 
 Surface and Volume Properties
  Accessible surface: 596.794  Positive charged surface: 244.616  Negative charged surface: 352.178  Volume: 305.5
  Hydrophobic surface: 466.582  Hydrophilic surface: 130.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.