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ASINEX-ZINC04084806

 MMsINC code: MMs00302305
Type: Neutral
Formula: C17H25O2S+
SMILES:   [S+]1(CC(CCC1)C1CCCCC1)c1cc(O)ccc1O
InChI:   InChI=1/C17H24O2S/c18-15-8-9-16(19)17(11-15)20-10-4-7-14(12-20)13-5-2-1-3-6-13/h8-9,11,13-14H,1-7,10,12H2,(H-,18,19)/p+1/t14-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=60.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.451 g/mol  logS: -4.98198  SlogP: 4.0653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155518  Sterimol/B1: 3.68754  Sterimol/B2: 3.85171  Sterimol/B3: 4.28142
  Sterimol/B4: 5.16737  Sterimol/L: 14.6932 
 
 Surface and Volume Properties
  Accessible surface: 521.111  Positive charged surface: 376.173  Negative charged surface: 144.938  Volume: 293.375
  Hydrophobic surface: 422.319  Hydrophilic surface: 98.792
 
 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.