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PUBCHEM-ZINC05836807

 MMsINC code: MMs03408441
Type: Neutral
Formula: C9H12O2S
SMILES:   S(=O)(=O)(CCC)c1ccccc1
InChI:   InChI=1/C9H12O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.259 g/mol  logS: -2.05455  SlogP: 1.8703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104844  Sterimol/B1: 2.09179  Sterimol/B2: 3.61782  Sterimol/B3: 3.62055
  Sterimol/B4: 4.62466  Sterimol/L: 12.6479 
 
 Surface and Volume Properties
  Accessible surface: 373.724  Positive charged surface: 210.732  Negative charged surface: 162.992  Volume: 175.125
  Hydrophobic surface: 293.724  Hydrophilic surface: 80
 
 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.