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NCID-ZINC01768007

 MMsINC code: MMs02370391
Type: Neutral
Formula: C8H10O3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)CC
InChI:   InChI=1/C8H10O3S/c1-2-7-3-5-8(6-4-7)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)=15.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.42409  SlogP: 0.92997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712425  Sterimol/B1: 2.20503  Sterimol/B2: 3.38341  Sterimol/B3: 3.61603
  Sterimol/B4: 3.61977  Sterimol/L: 12.2365 
 
 Surface and Volume Properties
  Accessible surface: 367.62  Positive charged surface: 182.653  Negative charged surface: 184.967  Volume: 162.625
  Hydrophobic surface: 224.243  Hydrophilic surface: 143.377
 
 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


MMs02370392
NCID-ZINC01768007