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PUBCHEM-ZINC05956787

 MMsINC code: MMs03459888
Type: Neutral
Formula: C8H10O3S
SMILES:   S(O)(=O)(=O)c1ccccc1CC
InChI:   InChI=1/C8H10O3S/c1-2-7-5-3-4-6-8(7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.11064  SlogP: 0.92997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141485  Sterimol/B1: 2.30234  Sterimol/B2: 2.65806  Sterimol/B3: 3.81
  Sterimol/B4: 6.65566  Sterimol/L: 9.66174 
 
 Surface and Volume Properties
  Accessible surface: 348.807  Positive charged surface: 175.492  Negative charged surface: 173.315  Volume: 161.5
  Hydrophobic surface: 223.301  Hydrophilic surface: 125.506
 
 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


MMs03459889
PUBCHEM-ZINC05956787