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NCID-ZINC05008005

 MMsINC code: MMs02427282
Type: Neutral
Formula: C4H10S
SMILES:   SCC(C)C
InChI:   InChI=1/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.72481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.19 g/mol  logS: -1.30975  SlogP: 1.5722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204294  Sterimol/B1: 2.10068  Sterimol/B2: 2.61103  Sterimol/B3: 3.09787
  Sterimol/B4: 4.79048  Sterimol/L: 8.66399 
 
 Surface and Volume Properties
  Accessible surface: 269.846  Positive charged surface: 178.121  Negative charged surface: 91.7257  Volume: 103.75
  Hydrophobic surface: 178.396  Hydrophilic surface: 91.45
 
 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.