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PUBCHEM-ZINC00396081

 MMsINC code: MMs02673348
Type: Neutral
Formula: C7H12OS
SMILES:   S(C)C1CCCCC1=O
InChI:   InChI=1/C7H12OS/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -1.54984  SlogP: 1.8611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123037  Sterimol/B1: 2.82508  Sterimol/B2: 2.93619  Sterimol/B3: 3.90332
  Sterimol/B4: 3.9478  Sterimol/L: 10.4515 
 
 Surface and Volume Properties
  Accessible surface: 323.351  Positive charged surface: 207.881  Negative charged surface: 115.47  Volume: 146.5
  Hydrophobic surface: 261.084  Hydrophilic surface: 62.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.