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ASINEX-ZINC04578115

 MMsINC code: MMs00353402
Type: Neutral
Formula: C12H17O2S+
SMILES:   [S+]1(CC(CCC1)C)c1cc(O)ccc1O
InChI:   InChI=1/C12H16O2S/c1-9-3-2-6-15(8-9)12-7-10(13)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H-,13,14)/p+1/t9-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=38.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.332 g/mol  logS: -2.50792  SlogP: 2.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126603  Sterimol/B1: 2.61593  Sterimol/B2: 2.96815  Sterimol/B3: 3.94348
  Sterimol/B4: 5.8423  Sterimol/L: 12.4946 
 
 Surface and Volume Properties
  Accessible surface: 434.485  Positive charged surface: 304.931  Negative charged surface: 129.554  Volume: 222.25
  Hydrophobic surface: 307.803  Hydrophilic surface: 126.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.