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NCID-ZINC01698080

 MMsINC code: MMs02328458
Type: Neutral
Formula: C14H20O3S
SMILES:   S(OCC1(CCCCC1)c1ccccc1)(=O)(=O)C
InChI:   InChI=1/C14H20O3S/c1-18(15,16)17-12-14(10-6-3-7-11-14)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=70.0481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -3.6328  SlogP: 2.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274864  Sterimol/B1: 2.49033  Sterimol/B2: 2.52108  Sterimol/B3: 4.74241
  Sterimol/B4: 8.26567  Sterimol/L: 11.7392 
 
 Surface and Volume Properties
  Accessible surface: 472.315  Positive charged surface: 276.94  Negative charged surface: 195.375  Volume: 255.625
  Hydrophobic surface: 401.555  Hydrophilic surface: 70.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.