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NCID-ZINC01669763

 MMsINC code: MMs02305825
Type: Neutral
Formula: C13H14O3S
SMILES:   S(O)(=O)(=O)c1ccc2c(cccc2)c1C(C)C
InChI:   InChI=1/C13H14O3S/c1-9(2)13-11-6-4-3-5-10(11)7-8-12(13)17(14,15)16/h3-9H,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=81.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.318 g/mol  logS: -4.50374  SlogP: 2.6442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127383  Sterimol/B1: 2.39729  Sterimol/B2: 2.53829  Sterimol/B3: 4.83686
  Sterimol/B4: 7.30704  Sterimol/L: 12.2231 
 
 Surface and Volume Properties
  Accessible surface: 423.626  Positive charged surface: 212.477  Negative charged surface: 202.554  Volume: 225.875
  Hydrophobic surface: 282.36  Hydrophilic surface: 141.266
 
 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


MMs02305826
NCID-ZINC01669763