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PUBCHEM-ZINC05353855

 MMsINC code: MMs03246270
Type: Neutral
Formula: C7H14S
SMILES:   S(C(C)(C)C)CC=C
InChI:   InChI=1/C7H14S/c1-5-6-8-7(2,3)4/h5H,1,6H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -2.06028  SlogP: 2.7041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167534  Sterimol/B1: 2.28989  Sterimol/B2: 2.45616  Sterimol/B3: 3.94075
  Sterimol/B4: 4.90069  Sterimol/L: 11.1142 
 
 Surface and Volume Properties
  Accessible surface: 342.793  Positive charged surface: 209.744  Negative charged surface: 133.049  Volume: 151.125
  Hydrophobic surface: 204.954  Hydrophilic surface: 137.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.