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PUBCHEM-ZINC05133331

 MMsINC code: MMs03208253
Type: Neutral
Formula: C6H8O2S
SMILES:   S1(=O)(=O)CC=CC=CC1
InChI:   InChI=1/C6H8O2S/c7-9(8)5-3-1-2-4-6-9/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.194 g/mol  logS: -0.86219  SlogP: 0.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197782  Sterimol/B1: 2.55316  Sterimol/B2: 3.90718  Sterimol/B3: 4.00363
  Sterimol/B4: 4.85052  Sterimol/L: 8.22306 
 
 Surface and Volume Properties
  Accessible surface: 293.957  Positive charged surface: 170.514  Negative charged surface: 123.443  Volume: 124.625
  Hydrophobic surface: 195.866  Hydrophilic surface: 98.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.