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PUBCHEM-ZINC02012856

 MMsINC code: MMs02850253
Type: Neutral
Formula: C10H14O3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C10H14O3S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=15.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -3.45453  SlogP: 1.71017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679798  Sterimol/B1: 2.21202  Sterimol/B2: 3.61538  Sterimol/B3: 3.62093
  Sterimol/B4: 4.09528  Sterimol/L: 14.6953 
 
 Surface and Volume Properties
  Accessible surface: 422.938  Positive charged surface: 237.159  Negative charged surface: 185.779  Volume: 199
  Hydrophobic surface: 280.72  Hydrophilic surface: 142.218
 
 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


MMs02850254
PUBCHEM-ZINC02012856