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CHEMBRIDGE-ZINC03876714

 MMsINC code: MMs00755352
Type: Neutral
Formula: C18H22O2S
SMILES:   SCCCCCCOc1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C18H22O2S/c21-14-7-2-1-6-13-19-17-11-8-12-18(15-17)20-16-9-4-3-5-10-16/h3-5,8-12,15,21H,1-2,6-7,13-14H2

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Potential Energy
Epot(MMFF94)=63.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.438 g/mol  logS: -5.01351  SlogP: 5.3479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348023  Sterimol/B1: 2.19323  Sterimol/B2: 2.94337  Sterimol/B3: 4.35659
  Sterimol/B4: 6.9865  Sterimol/L: 20.9063 
 
 Surface and Volume Properties
  Accessible surface: 621.225  Positive charged surface: 396.462  Negative charged surface: 224.763  Volume: 312.75
  Hydrophobic surface: 559.717  Hydrophilic surface: 61.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.