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NCID-ZINC01727347

 MMsINC code: MMs02350938
Type: Neutral
Formula: C11H16O3S
SMILES:   S(O)(=O)(=O)c1cc(C)c(C)c(CC)c1C
InChI:   InChI=1/C11H16O3S/c1-5-10-8(3)7(2)6-11(9(10)4)15(12,13)14/h6H,5H2,1-4H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=49.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.312 g/mol  logS: -3.5324  SlogP: 1.85523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109476  Sterimol/B1: 2.06322  Sterimol/B2: 2.26623  Sterimol/B3: 4.09963
  Sterimol/B4: 7.36724  Sterimol/L: 10.8828 
 
 Surface and Volume Properties
  Accessible surface: 419.667  Positive charged surface: 220.803  Negative charged surface: 198.864  Volume: 211.5
  Hydrophobic surface: 288.786  Hydrophilic surface: 130.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02350939
NCID-ZINC01727347