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PUBCHEM-ZINC06379874

 MMsINC code: MMs03693245
Type: Neutral
Formula: C8H16OS
SMILES:   S1(=O)CC(CC1)CCCC
InChI:   InChI=1/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -2.151  SlogP: 1.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849406  Sterimol/B1: 2.63963  Sterimol/B2: 3.31098  Sterimol/B3: 3.69639
  Sterimol/B4: 3.70313  Sterimol/L: 12.1136 
 
 Surface and Volume Properties
  Accessible surface: 367.244  Positive charged surface: 291.492  Negative charged surface: 75.7527  Volume: 169.125
  Hydrophobic surface: 308.885  Hydrophilic surface: 58.359
 
 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.