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PUBCHEM-ZINC05132896

 MMsINC code: MMs03207838
Type: Neutral
Formula: C6H12S
SMILES:   S(\C=C\C)C(C)C
InChI:   InChI=1/C6H12S/c1-4-5-7-6(2)3/h4-6H,1-3H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.53952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -1.51677  SlogP: 2.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671648  Sterimol/B1: 2.76714  Sterimol/B2: 2.9909  Sterimol/B3: 3.2506
  Sterimol/B4: 3.38614  Sterimol/L: 11.2057 
 
 Surface and Volume Properties
  Accessible surface: 325.169  Positive charged surface: 205.225  Negative charged surface: 119.943  Volume: 135.75
  Hydrophobic surface: 238.121  Hydrophilic surface: 87.048
 
 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.