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PUBCHEM-ZINC05761685

 MMsINC code: MMs03375001
Type: Neutral
Formula: C9H12O3S
SMILES:   S(O)(=O)(=O)c1ccccc1C(C)C
InChI:   InChI=1/C9H12O3S/c1-7(2)8-5-3-4-6-9(8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.62586  SlogP: 1.491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211714  Sterimol/B1: 2.43271  Sterimol/B2: 4.26531  Sterimol/B3: 4.76691
  Sterimol/B4: 5.28439  Sterimol/L: 9.32465 
 
 Surface and Volume Properties
  Accessible surface: 372.125  Positive charged surface: 198.103  Negative charged surface: 174.022  Volume: 179.25
  Hydrophobic surface: 228.637  Hydrophilic surface: 143.488
 
 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


MMs03375002
PUBCHEM-ZINC05761685