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ASINEX-ZINC04084795

 MMsINC code: MMs00302302
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-/m1/s1

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Potential Energy
Epot(MMFF94)=48.2919 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: 0.184287  Sterimol/B1: 2.19525  Sterimol/B2: 4.03468  Sterimol/B3: 4.63967
  Sterimol/B4: 7.51928  Sterimol/L: 13.9983 
 
 Surface and Volume Properties
  Accessible surface: 510.629  Positive charged surface: 366.193  Negative charged surface: 144.436  Volume: 271.375
  Hydrophobic surface: 387.637  Hydrophilic surface: 122.992
 
 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.