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NCID-ZINC01557083

 MMsINC code: MMs02220349
Type: Neutral
Formula: C8H16OS
SMILES:   S(C(CCC)CC=O)CC
InChI:   InChI=1/C8H16OS/c1-3-5-8(6-7-9)10-4-2/h7-8H,3-6H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -1.8683  SlogP: 2.4972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0965361  Sterimol/B1: 2.43545  Sterimol/B2: 2.86693  Sterimol/B3: 2.99695
  Sterimol/B4: 6.95761  Sterimol/L: 11.6552 
 
 Surface and Volume Properties
  Accessible surface: 385.615  Positive charged surface: 270.034  Negative charged surface: 115.581  Volume: 175.75
  Hydrophobic surface: 262.68  Hydrophilic surface: 122.935
 
 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.