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PUBCHEM-ZINC06069855

 MMsINC code: MMs03522750
Type: Neutral
Formula: C7H10OS
SMILES:   S(C)c1cc(oc1C)C
InChI:   InChI=1/C7H10OS/c1-5-4-7(9-3)6(2)8-5/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.222 g/mol  logS: -2.63171  SlogP: 2.61834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057918  Sterimol/B1: 2.42458  Sterimol/B2: 2.51198  Sterimol/B3: 2.513
  Sterimol/B4: 6.14796  Sterimol/L: 10.3766 
 
 Surface and Volume Properties
  Accessible surface: 337.175  Positive charged surface: 186.16  Negative charged surface: 151.016  Volume: 144.625
  Hydrophobic surface: 289.677  Hydrophilic surface: 47.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.