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ALFAAESAR-ZINC02560567

 MMsINC code: MMs00023763
Type: Neutral
Formula: C6H12S
SMILES:   S(C(C)C)CC=C
InChI:   InChI=1/C6H12S/c1-4-5-7-6(2)3/h4,6H,1,5H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -1.73307  SlogP: 2.314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895903  Sterimol/B1: 1.969  Sterimol/B2: 2.92821  Sterimol/B3: 3.09874
  Sterimol/B4: 4.71907  Sterimol/L: 11.0806 
 
 Surface and Volume Properties
  Accessible surface: 326.284  Positive charged surface: 204.578  Negative charged surface: 121.707  Volume: 134.5
  Hydrophobic surface: 199.454  Hydrophilic surface: 126.83
 
 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.