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NCID-ZINC01644625

 MMsINC code: MMs02285661
Type: Neutral
Formula: C6H14S
SMILES:   S(CCCCC)C
InChI:   InChI=1/C6H14S/c1-3-4-5-6-7-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.41606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.244 g/mol  logS: -2.14184  SlogP: 2.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547935  Sterimol/B1: 2.11298  Sterimol/B2: 2.37492  Sterimol/B3: 2.37591
  Sterimol/B4: 3.61903  Sterimol/L: 12.6457 
 
 Surface and Volume Properties
  Accessible surface: 339.086  Positive charged surface: 238.64  Negative charged surface: 100.446  Volume: 139.625
  Hydrophobic surface: 277.857  Hydrophilic surface: 61.229
 
 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.