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PUBCHEM-ZINC04800774

 MMsINC code: MMs03173386
Type: Neutral
Formula: C18H24O3S
SMILES:   S(OCC1CC2CC(C1=C)C2(C)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H24O3S/c1-12-5-7-16(8-6-12)22(19,20)21-11-14-9-15-10-17(13(14)2)18(15,3)4/h5-8,14-15,17H,2,9-11H2,1,3-4H3/t14-,15+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=87.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.453 g/mol  logS: -5.84984  SlogP: 3.93872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912064  Sterimol/B1: 2.53959  Sterimol/B2: 3.12016  Sterimol/B3: 4.88048
  Sterimol/B4: 6.54434  Sterimol/L: 16.5724 
 
 Surface and Volume Properties
  Accessible surface: 561.007  Positive charged surface: 280.775  Negative charged surface: 212.811  Volume: 311.5
  Hydrophobic surface: 439.934  Hydrophilic surface: 121.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.