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PUBCHEM-ZINC06411513

 MMsINC code: MMs03714713
Type: Neutral
Formula: C13H14O3S
SMILES:   S(=O)(C1=CCCCC1=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H14O3S/c1-16-10-6-8-11(9-7-10)17(15)13-5-3-2-4-12(13)14/h5-9H,2-4H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.318 g/mol  logS: -2.7426  SlogP: 2.4397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126081  Sterimol/B1: 2.66437  Sterimol/B2: 2.74027  Sterimol/B3: 4.95869
  Sterimol/B4: 5.09365  Sterimol/L: 13.7293 
 
 Surface and Volume Properties
  Accessible surface: 455.126  Positive charged surface: 309.062  Negative charged surface: 146.063  Volume: 232.375
  Hydrophobic surface: 364.791  Hydrophilic surface: 90.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.