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NCID-ZINC03589329

 MMsINC code: MMs02380591
Type: Neutral
Formula: C18H22OS
SMILES:   S(C1C2=C(CC1)CCCCCCC2=O)c1ccccc1
InChI:   InChI=1/C18H22OS/c19-16-11-7-2-1-4-8-14-12-13-17(18(14)16)20-15-9-5-3-6-10-15/h3,5-6,9-10,17H,1-2,4,7-8,11-13H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=88.1117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.439 g/mol  logS: -5.46872  SlogP: 5.161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988758  Sterimol/B1: 2.87934  Sterimol/B2: 4.33795  Sterimol/B3: 4.35711
  Sterimol/B4: 4.78736  Sterimol/L: 14.7922 
 
 Surface and Volume Properties
  Accessible surface: 512.621  Positive charged surface: 313.804  Negative charged surface: 198.817  Volume: 292.5
  Hydrophobic surface: 458.081  Hydrophilic surface: 54.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.