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NCID-ZINC01764631

 MMsINC code: MMs02369081
Type: Neutral
Formula: C7H8O3S
SMILES:   S(Oc1ccccc1)(=O)(=O)C
InChI:   InChI=1/C7H8O3S/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.65835  SlogP: 1.025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841433  Sterimol/B1: 2.50266  Sterimol/B2: 3.15597  Sterimol/B3: 3.27477
  Sterimol/B4: 4.62908  Sterimol/L: 10.0837 
 
 Surface and Volume Properties
  Accessible surface: 331.604  Positive charged surface: 156.493  Negative charged surface: 175.11  Volume: 147
  Hydrophobic surface: 249.756  Hydrophilic surface: 81.848
 
 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.