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PUBCHEM-ZINC02166561

 MMsINC code: MMs02879041
Type: Neutral
Formula: C7H16S
SMILES:   S(C(CC)C)CCC
InChI:   InChI=1/C7H16S/c1-4-6-8-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.96263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.271 g/mol  logS: -1.96759  SlogP: 2.9281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765537  Sterimol/B1: 2.59491  Sterimol/B2: 3.22273  Sterimol/B3: 3.42663
  Sterimol/B4: 4.13773  Sterimol/L: 11.7038 
 
 Surface and Volume Properties
  Accessible surface: 356.336  Positive charged surface: 260.148  Negative charged surface: 96.1873  Volume: 156.75
  Hydrophobic surface: 271.748  Hydrophilic surface: 84.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.