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CHEMSTAR-ZINC04084818

 MMsINC code: MMs01101099
Type: Neutral
Formula: C12H17O2S+
SMILES:   [S+]1(c2cc(O)ccc2O)C(CCC1C)C
InChI:   InChI=1/C12H16O2S/c1-8-3-4-9(2)15(8)12-7-10(13)5-6-11(12)14/h5-9H,3-4H2,1-2H3,(H-,13,14)/p+1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=82.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.332 g/mol  logS: -2.7588  SlogP: 2.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215135  Sterimol/B1: 2.7068  Sterimol/B2: 3.24845  Sterimol/B3: 4.11713
  Sterimol/B4: 6.55216  Sterimol/L: 10.9507 
 
 Surface and Volume Properties
  Accessible surface: 423.429  Positive charged surface: 291.299  Negative charged surface: 132.13  Volume: 220.625
  Hydrophobic surface: 282.795  Hydrophilic surface: 140.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.