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SIAL-ZINC02143257

 MMsINC code: MMs03913858
Type: Neutral
Formula: C14H14O3S
SMILES:   S(O)(=O)(=O)c1cc2c(c3CCCCc3cc2)cc1
InChI:   InChI=1/C14H14O3S/c15-18(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h5-9H,1-4H2,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=41.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.329 g/mol  logS: -5.18907  SlogP: 2.39954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372617  Sterimol/B1: 2.43211  Sterimol/B2: 2.86498  Sterimol/B3: 3.0143
  Sterimol/B4: 6.06664  Sterimol/L: 14.0804 
 
 Surface and Volume Properties
  Accessible surface: 449.728  Positive charged surface: 239.487  Negative charged surface: 199.17  Volume: 231.375
  Hydrophobic surface: 328.934  Hydrophilic surface: 120.794
 
 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


MMs03913859
SIAL-ZINC02143257