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NCID-ZINC01769427

 MMsINC code: MMs02370833
Type: Neutral
Formula: C13H18O3S
SMILES:   S(OCCC1(CC1)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H18O3S/c1-11-3-5-12(6-4-11)17(14,15)16-10-9-13(2)7-8-13/h3-6H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=58.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -4.22665  SlogP: 2.89052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091067  Sterimol/B1: 2.47803  Sterimol/B2: 3.08048  Sterimol/B3: 4.20208
  Sterimol/B4: 7.15839  Sterimol/L: 13.9627 
 
 Surface and Volume Properties
  Accessible surface: 484.074  Positive charged surface: 273.263  Negative charged surface: 210.811  Volume: 244.875
  Hydrophobic surface: 374.422  Hydrophilic surface: 109.652
 
 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.