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PUBCHEM-ZINC05766748

 MMsINC code: MMs03379767
Type: Neutral
Formula: C7H10OS
SMILES:   S1C(C)(C)C(=O)C=C1C
InChI:   InChI=1/C7H10OS/c1-5-4-6(8)7(2,3)9-5/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.222 g/mol  logS: -2.29576  SlogP: 1.9847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224325  Sterimol/B1: 3.06809  Sterimol/B2: 3.62141  Sterimol/B3: 3.62991
  Sterimol/B4: 4.47037  Sterimol/L: 9.23109 
 
 Surface and Volume Properties
  Accessible surface: 318.245  Positive charged surface: 177.151  Negative charged surface: 141.094  Volume: 143.375
  Hydrophobic surface: 216.077  Hydrophilic surface: 102.168
 
 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.