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ACROSORGANICS-ZINC01850674

 MMsINC code: MMs00012120
Type: Neutral
Formula: C6H6O2S
SMILES:   S(C(=O)c1occc1)C
InChI:   InChI=1/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.178 g/mol  logS: -2.4892  SlogP: 1.7828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145232  Sterimol/B1: 2.37466  Sterimol/B2: 2.37545  Sterimol/B3: 3.10553
  Sterimol/B4: 3.72988  Sterimol/L: 11.1228 
 
 Surface and Volume Properties
  Accessible surface: 313.639  Positive charged surface: 140.655  Negative charged surface: 172.985  Volume: 130.125
  Hydrophobic surface: 231.11  Hydrophilic surface: 82.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.