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NCID-ZINC01623939

 MMsINC code: MMs02271146
Type: Neutral
Formula: C8H10O3S
SMILES:   S(=O)(=O)(COC)c1ccccc1
InChI:   InChI=1/C8H10O3S/c1-11-7-12(9,10)8-5-3-2-4-6-8/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.37371  SlogP: 1.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101827  Sterimol/B1: 2.51816  Sterimol/B2: 3.08291  Sterimol/B3: 3.9677
  Sterimol/B4: 5.1341  Sterimol/L: 11.0618 
 
 Surface and Volume Properties
  Accessible surface: 356.049  Positive charged surface: 213.891  Negative charged surface: 142.158  Volume: 166.75
  Hydrophobic surface: 278.561  Hydrophilic surface: 77.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.