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PUBCHEM-ZINC01850293

 MMsINC code: MMs02825477
Type: Neutral
Formula: C14H22O2S
SMILES:   S(C(C(=O)CCCC)CCC)c1ccoc1C
InChI:   InChI=1/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=29.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.394 g/mol  logS: -4.93344  SlogP: 4.60812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104834  Sterimol/B1: 3.00462  Sterimol/B2: 4.09489  Sterimol/B3: 5.18483
  Sterimol/B4: 6.77104  Sterimol/L: 13.7497 
 
 Surface and Volume Properties
  Accessible surface: 527.623  Positive charged surface: 337.645  Negative charged surface: 189.978  Volume: 269.125
  Hydrophobic surface: 431.745  Hydrophilic surface: 95.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.