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PUBCHEM-ZINC05651436

 MMsINC code: MMs03337669
Type: Neutral
Formula: C14H16O3S
SMILES:   S(O)(=O)(=O)c1cc(cc2c1cccc2)C(CC)C
InChI:   InChI=1/C14H16O3S/c1-3-10(2)12-8-11-6-4-5-7-13(11)14(9-12)18(15,16)17/h4-10H,3H2,1-2H3,(H,15,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -5.33241  SlogP: 3.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922808  Sterimol/B1: 2.52716  Sterimol/B2: 4.76099  Sterimol/B3: 5.16728
  Sterimol/B4: 5.85156  Sterimol/L: 12.8671 
 
 Surface and Volume Properties
  Accessible surface: 469.934  Positive charged surface: 247.904  Negative charged surface: 210.959  Volume: 243.5
  Hydrophobic surface: 317.422  Hydrophilic surface: 152.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03337670
PUBCHEM-ZINC05651436