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NCID-ZINC01587859

 MMsINC code: MMs02243553
Type: Neutral
Formula: C7H14S
SMILES:   S(CCCC)CC=C
InChI:   InChI=1/C7H14S/c1-3-5-7-8-6-4-2/h4H,2-3,5-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.18337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -2.12285  SlogP: 2.7057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055231  Sterimol/B1: 2.60879  Sterimol/B2: 2.62257  Sterimol/B3: 3.05628
  Sterimol/B4: 3.06273  Sterimol/L: 13.5246 
 
 Surface and Volume Properties
  Accessible surface: 365.842  Positive charged surface: 250.752  Negative charged surface: 115.091  Volume: 154.375
  Hydrophobic surface: 252.586  Hydrophilic surface: 113.256
 
 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.