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PUBCHEM-ZINC03649947

 MMsINC code: MMs03033670
Type: Neutral
Formula: C7H8O3S2
SMILES:   S(S(O)(=O)=O)c1ccc(cc1)C
InChI:   InChI=1/C7H8O3S2/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.16902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.27 g/mol  logS: -3.01267  SlogP: 1.32422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855742  Sterimol/B1: 2.74852  Sterimol/B2: 3.32414  Sterimol/B3: 4.02368
  Sterimol/B4: 4.20185  Sterimol/L: 12.0814 
 
 Surface and Volume Properties
  Accessible surface: 371.824  Positive charged surface: 164.701  Negative charged surface: 207.123  Volume: 164
  Hydrophobic surface: 212.499  Hydrophilic surface: 159.325
 
 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


MMs03033671
PUBCHEM-ZINC03649947