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PUBCHEM-ZINC02012854

 MMsINC code: MMs02850251
Type: Neutral
Formula: C10H14O3S
SMILES:   S(O)(=O)(=O)c1cc(ccc1)CCCC
InChI:   InChI=1/C10H14O3S/c1-2-3-5-9-6-4-7-10(8-9)14(11,12)13/h4,6-8H,2-3,5H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=14.9448 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: 0.0772351  Sterimol/B1: 2.42031  Sterimol/B2: 3.6934  Sterimol/B3: 3.93904
  Sterimol/B4: 5.41879  Sterimol/L: 13.2735 
 
 Surface and Volume Properties
  Accessible surface: 425.574  Positive charged surface: 238.378  Negative charged surface: 187.196  Volume: 197.5
  Hydrophobic surface: 283.129  Hydrophilic surface: 142.445
 
 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


MMs02850252
PUBCHEM-ZINC02012854