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ALFAAESAR-ZINC05225793

 MMsINC code: MMs00025502
Type: Neutral
Formula: C5H12S
SMILES:   S(C(CC)C)C
InChI:   InChI=1/C5H12S/c1-4-5(2)6-3/h5H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.72217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -1.43861  SlogP: 2.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130854  Sterimol/B1: 2.28269  Sterimol/B2: 2.66721  Sterimol/B3: 3.07176
  Sterimol/B4: 4.83775  Sterimol/L: 9.30278 
 
 Surface and Volume Properties
  Accessible surface: 295.001  Positive charged surface: 193.4  Negative charged surface: 101.601  Volume: 123.125
  Hydrophobic surface: 223.453  Hydrophilic surface: 71.548
 
 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.