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NCID-ZINC01657610

 MMsINC code: MMs02295685
Type: Neutral
Formula: C16H18O3S
SMILES:   s1c2c(cc1C1(O)CCC3(OCCO3)CC1)cccc2
InChI:   InChI=1/C16H18O3S/c17-15(5-7-16(8-6-15)18-9-10-19-16)14-11-12-3-1-2-4-13(12)20-14/h1-4,11,17H,5-10H2

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Potential Energy
Epot(MMFF94)=63.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.383 g/mol  logS: -4.25525  SlogP: 3.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707292  Sterimol/B1: 2.76871  Sterimol/B2: 3.73095  Sterimol/B3: 4.22278
  Sterimol/B4: 4.53691  Sterimol/L: 16.0633 
 
 Surface and Volume Properties
  Accessible surface: 504.4  Positive charged surface: 326.376  Negative charged surface: 172.489  Volume: 272.375
  Hydrophobic surface: 463.472  Hydrophilic surface: 40.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.