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PUBCHEM-ZINC02044717

 MMsINC code: MMs02864450
Type: Neutral
Formula: C13H18O4S
SMILES:   S(O)(=O)(=O)C(C1(O)CCCCC1)c1ccccc1
InChI:   InChI=1/C13H18O4S/c14-13(9-5-2-6-10-13)12(18(15,16)17)11-7-3-1-4-8-11/h1,3-4,7-8,12,14H,2,5-6,9-10H2,(H,15,16,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.349 g/mol  logS: -2.64759  SlogP: 1.8405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212709  Sterimol/B1: 3.3198  Sterimol/B2: 3.4363  Sterimol/B3: 4.25069
  Sterimol/B4: 6.18394  Sterimol/L: 12.0782 
 
 Surface and Volume Properties
  Accessible surface: 444.696  Positive charged surface: 277.967  Negative charged surface: 166.729  Volume: 241.625
  Hydrophobic surface: 335.72  Hydrophilic surface: 108.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864451
PUBCHEM-ZINC02044717