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PUBCHEM-ZINC02012854

 MMsINC code: MMs02850252
Type: Ionized
Formula: C10H13O3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=28.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -3.52605  SlogP: 1.93327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833163  Sterimol/B1: 2.25701  Sterimol/B2: 4.04115  Sterimol/B3: 4.1285
  Sterimol/B4: 5.01673  Sterimol/L: 13.2394 
 
 Surface and Volume Properties
  Accessible surface: 420.31  Positive charged surface: 214.862  Negative charged surface: 205.448  Volume: 198.25
  Hydrophobic surface: 284.891  Hydrophilic surface: 135.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02850251
PUBCHEM-ZINC02012854