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PUBCHEM-ZINC02166513

 MMsINC code: MMs02879014
Type: Neutral
Formula: C7H14S
SMILES:   S(C(CC)C)CC=C
InChI:   InChI=1/C7H14S/c1-4-6-8-7(3)5-2/h4,7H,1,5-6H2,2-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -1.93484  SlogP: 2.7041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083766  Sterimol/B1: 2.14868  Sterimol/B2: 2.93247  Sterimol/B3: 3.12782
  Sterimol/B4: 5.40308  Sterimol/L: 11.4537 
 
 Surface and Volume Properties
  Accessible surface: 347.242  Positive charged surface: 228.262  Negative charged surface: 118.981  Volume: 151.75
  Hydrophobic surface: 228.513  Hydrophilic surface: 118.729
 
 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.