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PUBCHEM-ZINC05599514

MMsINC code: MMs03319538

Type: Neutral
Formula: C5H13S+
SMILES:   [S+](CC)(CC)C
InChI:   InChI=1/C5H13S/c1-4-6(3)5-2/h4-5H2,1-3H3/q+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=1.28836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.225 g/mol  logS: -1.10646  SlogP: 1.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11703  Sterimol/B1: 2.55548  Sterimol/B2: 3.12607  Sterimol/B3: 3.1387
  Sterimol/B4: 3.95015  Sterimol/L: 10.1098 
 
 Surface and Volume Properties
  Accessible surface: 302.735  Positive charged surface: 225.443  Negative charged surface: 77.2924  Volume: 126.25
  Hydrophobic surface: 221.979  Hydrophilic surface: 80.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.