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ASINEX-ZINC04084798

 MMsINC code: MMs00302303
Type: Neutral
Formula: C15H23O2S+
SMILES:   [S+]1(CC(CCC1)CCCC)c1cc(O)ccc1O
InChI:   InChI=1/C15H22O2S/c1-2-3-5-12-6-4-9-18(11-12)15-10-13(16)7-8-14(15)17/h7-8,10,12H,2-6,9,11H2,1H3,(H-,16,17)/p+1/t12-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=43.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.413 g/mol  logS: -4.05358  SlogP: 3.6752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671087  Sterimol/B1: 3.37436  Sterimol/B2: 3.43104  Sterimol/B3: 4.43613
  Sterimol/B4: 4.91885  Sterimol/L: 16.0908 
 
 Surface and Volume Properties
  Accessible surface: 517.177  Positive charged surface: 376.768  Negative charged surface: 140.409  Volume: 273.625
  Hydrophobic surface: 389.303  Hydrophilic surface: 127.874
 
 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.