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CHEMSTAR-ZINC04015385

 MMsINC code: MMs01086875
Type: Neutral
Formula: C7H8O2S
SMILES:   S(=O)(C)c1ccc(O)cc1
InChI:   InChI=1/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.205 g/mol  logS: -1.3131  SlogP: 1.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814491  Sterimol/B1: 2.14761  Sterimol/B2: 3.38054  Sterimol/B3: 3.80183
  Sterimol/B4: 3.8482  Sterimol/L: 11.0223 
 
 Surface and Volume Properties
  Accessible surface: 329.888  Positive charged surface: 193.775  Negative charged surface: 136.113  Volume: 141.75
  Hydrophobic surface: 224.98  Hydrophilic surface: 104.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.