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PUBCHEM-ZINC05167121

 MMsINC code: MMs03219385
Type: Neutral
Formula: C8H12OS
SMILES:   S=C1CCCCC1C(=O)C
InChI:   InChI=1/C8H12OS/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -2.21988  SlogP: 2.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148303  Sterimol/B1: 2.6684  Sterimol/B2: 3.57285  Sterimol/B3: 3.92027
  Sterimol/B4: 4.35281  Sterimol/L: 10.3404 
 
 Surface and Volume Properties
  Accessible surface: 336.533  Positive charged surface: 204.588  Negative charged surface: 131.944  Volume: 155.75
  Hydrophobic surface: 251.35  Hydrophilic surface: 85.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.