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ACROSORGANICS-ZINC04706562

 MMsINC code: MMs00018505
Type: Neutral
Formula: C5H12S
SMILES:   SC(CC)(C)C
InChI:   InChI=1/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -1.7624  SlogP: 2.1048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.382352  Sterimol/B1: 3.21156  Sterimol/B2: 3.31267  Sterimol/B3: 3.42832
  Sterimol/B4: 3.91786  Sterimol/L: 8.49625 
 
 Surface and Volume Properties
  Accessible surface: 282.714  Positive charged surface: 179.745  Negative charged surface: 102.968  Volume: 119
  Hydrophobic surface: 184.813  Hydrophilic surface: 97.901
 
 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.