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NCID-ZINC01615712

 MMsINC code: MMs02265325
Type: Neutral
Formula: C16H18O4S
SMILES:   S(Oc1cc(OC)ccc1CCC)(=O)(=O)c1ccccc1
InChI:   InChI=1/C16H18O4S/c1-3-7-13-10-11-14(19-2)12-16(13)20-21(17,18)15-8-5-4-6-9-15/h4-6,8-12H,3,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=78.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.382 g/mol  logS: -4.7235  SlogP: 3.41537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833131  Sterimol/B1: 2.72084  Sterimol/B2: 3.57993  Sterimol/B3: 3.73255
  Sterimol/B4: 8.09459  Sterimol/L: 14.2193 
 
 Surface and Volume Properties
  Accessible surface: 524.986  Positive charged surface: 317.495  Negative charged surface: 207.49  Volume: 285.75
  Hydrophobic surface: 435.906  Hydrophilic surface: 89.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.