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NCID-ZINC01694268

 MMsINC code: MMs02325517
Type: Neutral
Formula: C8H10O4S
SMILES:   S(OCCO)(=O)(=O)c1ccccc1
InChI:   InChI=1/C8H10O4S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5,9H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.57759  SlogP: 0.3842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212338  Sterimol/B1: 2.76857  Sterimol/B2: 3.26951  Sterimol/B3: 4.32831
  Sterimol/B4: 5.63269  Sterimol/L: 11.045 
 
 Surface and Volume Properties
  Accessible surface: 380.559  Positive charged surface: 209.418  Negative charged surface: 171.141  Volume: 171
  Hydrophobic surface: 256.476  Hydrophilic surface: 124.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.