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PUBCHEM-ZINC02012005

 MMsINC code: MMs02849769
Type: Neutral
Formula: C13H14O3S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(ccc2)C(C)C
InChI:   InChI=1/C13H14O3S/c1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)17(14,15)16/h3-9H,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=56.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.318 g/mol  logS: -4.81719  SlogP: 2.6442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839579  Sterimol/B1: 2.30711  Sterimol/B2: 4.71794  Sterimol/B3: 4.91292
  Sterimol/B4: 5.20699  Sterimol/L: 13.0023 
 
 Surface and Volume Properties
  Accessible surface: 435.96  Positive charged surface: 218.662  Negative charged surface: 207.833  Volume: 227.5
  Hydrophobic surface: 283.716  Hydrophilic surface: 152.244
 
 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


MMs02849770
PUBCHEM-ZINC02012005