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NCID-ZINC01700468

 MMsINC code: MMs02330225
Type: Neutral
Formula: C17H24O3S
SMILES:   S(OC1C2C(CCC1)CCCC2)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H24O3S/c1-13-9-11-15(12-10-13)21(18,19)20-17-8-4-6-14-5-2-3-7-16(14)17/h9-12,14,16-17H,2-8H2,1H3/t14-,16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=61.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -5.37058  SlogP: 4.05922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142451  Sterimol/B1: 2.9544  Sterimol/B2: 3.45035  Sterimol/B3: 3.86505
  Sterimol/B4: 6.62731  Sterimol/L: 13.8994 
 
 Surface and Volume Properties
  Accessible surface: 526.633  Positive charged surface: 337.091  Negative charged surface: 189.542  Volume: 294.75
  Hydrophobic surface: 468.873  Hydrophilic surface: 57.76
 
 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.