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NCID-ZINC01611155

 MMsINC code: MMs02261849
Type: Neutral
Formula: C13H16O3S
SMILES:   S(OC#CC(C)(C)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H16O3S/c1-11-5-7-12(8-6-11)17(14,15)16-10-9-13(2,3)4/h5-8H,1-4H3

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Potential Energy
Epot(MMFF94)=47.5258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -4.66949  SlogP: 2.70733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968629  Sterimol/B1: 2.43096  Sterimol/B2: 3.57151  Sterimol/B3: 3.63761
  Sterimol/B4: 7.57135  Sterimol/L: 12.9976 
 
 Surface and Volume Properties
  Accessible surface: 471.913  Positive charged surface: 268.371  Negative charged surface: 203.542  Volume: 241.75
  Hydrophobic surface: 347.202  Hydrophilic surface: 124.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.